JAZL/ChemGist-CHON huggingface dataset:
Compound: Myricetin 5-methyl ether
SMILES: O=c1c(O)c(oc2c1c(OC)cc(c2)O)-c3cc(O)c(O)c(c3)O
InChIKey: DDVGNSDGGWHPQZ-UHFFFAOYSA-N
Synonyms: Myricetin 5-methyl ether, 5-O-Methylmyricetin, 5-Methylmyricetin, 5-methyl myricetin, CHEMBL4470965, SCHEMBL12640011, CHEBI:196345, DTXSID201029314, 3,7-dihydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one, LMPK12112555, 3,7-Dihydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one, 19077-84-0, Q4639638
Theoretical properties:
molecular_formula: C16H12O8
molecular_weight: 332.26 g/mol
exact_mass: 332.05321734 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Myricetin 5-methyl ether is a hydroxyflavan.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Estrone methyl ether, or estrone 3-methyl ether, is a synthetic estrogen and estrogen ether – specifically, the C3 methyl ether of estrone – which was never marketed.
Compound: combretol
SMILES: O=c1c(OC)c(oc2c1c(O)cc(c2)OC)-c3cc(OC)c(OC)c(c3)OC
InChIKey: SUNUQCQIFHHEOW-UHFFFAOYSA-N
Synonyms: combretol, 5084-19-5, 2G3ZF4VTE5, 5-hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one, 5-Hydroxy-3,3',4',5',7-pentamethoxyflavone, CHEBI:70005, RefChem:1082117, 5-Hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one, UNII-2G3ZF4VTE5, 3,7,3',4',5'-Penta-O-methylmyricetin, 5-Hydroxy-3',3,4',5',7-pentamethoxyflavone, Flavone, 5-hydroxy-3,3',4',5',7-pentamethoxy-, 5-Hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one, 5-HYDROXY-3'',3,4'',5'',7-PENTAMETHOXYFLAVONE, CHEMBL518300, orb1684684, SCHEMBL20220721, DTXSID601029316, HY-N7631, LMPK12112794, 3,7,3',4',5'-pentamethylmyricetin, AKOS040760348, FH66128, FS-7253, DA-60445, myricetin-3,7,3',4',5'-pentamethylether, CS-0134830, myricetin 3,7,3',4',5'-pentamethyl ether, G62998, Q5150958
Theoretical properties:
molecular_formula: C20H20O8
molecular_weight: 388.4 g/mol
exact_mass: 388.11581759 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 92.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Combretol is a pentamethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 3', 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite, an antileishmanial agent and a plant metabolite. It is a monohydroxyflavone and a pentamethoxyflavone. It is functionally related to a myricetin.
chebi: A pentamethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 3', 4' and 5' have been replaced by methoxy groups. It has been isolated from <em>Combretum quadrangulare</em>.
chembl: COMBRETOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Combretol is an O-methylated flavonol, a type of flavonoid. It is the 3,7,3',4',5'-O-methylation of myricetin and can be extracted from Combretum quadrangulare and from Rhodomyrtus tomentosa.
Compound: 3033-23-6
SMILES: O1[C@H](C=C(C)C)C[C@H](C)CC1
InChIKey: CZCBTSFUTPZVKJ-NXEZZACHSA-N
Synonyms: 3033-23-6, (-)-cis-rose oxide, l-Rose oxide, Rose oxide, cis-(-)-, L-CIS-ROSE OXIDE, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propen-1-yl)-, (2S,4R)-, M8VU21JU32, rac-(2R,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane, EINECS 221-217-9, ROSE OXIDE, CIS-, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, (2S,4R)-, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, (2S-cis)-, (4R,2S)-(-)-ROSE OXIDE, 2H-Pyran, l-tetrahydro-4-methyl-2-(2-methylpropenyl)-, FEMA NO. 3236, CIS-(-)-, (2S-cis)-Tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, 2H-PYRAN, TETRAHYDRO-4-METHYL-2-(2-METHYLPROPENYL)-, (-)-, RefChem:883733, 618-036-6, (2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, cis-rose oxide, (2S,4R)-4-methyl-2-(2-methylprop-1-enyl)oxane, cis-(-)-rose oxide, (2S,4R)-4-METHYL-2-(2-METHYLPROP-1-EN-1-YL)OXANE, UNII-M8VU21JU32, (2S,4R)-rose oxide, SCHEMBL111561, DTXSID6051980, CHEBI:90098, CZCBTSFUTPZVKJ-NXEZZACHSA-N, (2S,4R)-4-methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyran, NS00082837, EN300-27126424, Q27162308, (-)-(2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, (2S,4R)-(-)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran
Theoretical properties:
molecular_formula: C10H18O
molecular_weight: 154.25 g/mol
exact_mass: 154.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (2S,4R)-rose oxide is a rose oxide that has S configuration at position 2 and R configuration at position 4. Also known as ()-cis-rose oxide, it is responsible for the characteristic fragrance of roses. It has a role as a fragrance and a plant metabolite. It is an enantiomer of a (2R,4S)-rose oxide.
chebi: A rose oxide that has <i>S</i> configuration at position 2 and <i>R</i> configuration at position 4. Also known as (−)-<i>cis</i>-rose oxide, it is responsible for the characteristic fragrance of roses.
wikipedia: "Stan" (NHMAD 2020.00001, formerly BHI 3033) is a Tyrannosaurus rex fossil found in the Hell Creek Formation in South Dakota, just outside of Buffalo in 1987, and excavated in 1992. It is the fifth most complete T. rex fossil discovered to date, at more than 70% bulk. In October 2020, the fossil was sold for $31.8 million at auction, making it at the time the most expensive dinosaur specimen and fossil ever sold. This record stood until July 2024, when the Stegosaurus fossil Apex sold at auction for $44.6 million. The Abu Dhabi Department of Culture and Tourism acquired Stan and displayed the fossil at the Natural History Museum Abu Dhabi which opened on November 22, 2025.
Compound: (-)-trans-Rose oxide
SMILES: O1[C@@H](C=C(C)C)C[C@H](C)CC1
InChIKey: CZCBTSFUTPZVKJ-ZJUUUORDSA-N
Synonyms: (-)-trans-Rose oxide, Rose oxide, trans-(-)-, B19Q1KY4EC, Rose oxide, trans-(+-)-, (4R,2R)-(-)-Rose oxide, 5258-11-7, FEMA No. 3236, trans-(-)-, ROSE OXIDE, TRANS-, FEMA No. 3236, trans-(+-)-, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, (2R,4R)-, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, (2R-trans)-, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propen-1-yl)-, (2R,4R)-, RefChem:883735, trans-Rose oxide, 876-18-6, Rose oxide II, (2R,4R)-4-methyl-2-(2-methylprop-1-enyl)oxane, (2R,4R)-rose oxide, XF860DJU9P, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, trans-, 2H-Pyran, tetrahydro-4-methyl-2-(2-methylpropenyl)-, trans-, Trans-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, (2R,4R)-rel-, (2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, (+-)-trans-Rose oxide, UNII-XF860DJU9P, Rose oxide, II, (t)-Rose oxide, (E)-Rose oxide, (-)-Rose oxide, trans-(-)-Rose oxide, UNII-B19Q1KY4EC, SCHEMBL309437, (2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane, CHEBI:90100, CZCBTSFUTPZVKJ-ZJUUUORDSA-N, (+/-)-TRANS-ROSE OXIDE, DTXSID601017545, ROSE OXIDE, TRANS-(+/-)-, AKOS024287126, FEMA NO. 3236, TRANS-(+/-)-, Q27162311, 4-Methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyran #, (-)-(2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, (2R,4R)-(-)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran
Theoretical properties:
molecular_formula: C10H18O
molecular_weight: 154.25 g/mol
exact_mass: 154.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (2R,4R)-rose oxide is a rose oxide in which both of the stereocentres have R configuration. It is also known as ()-trans-rose oxide. It is an enantiomer of a (2S,4S)-rose oxide.
chebi: A rose oxide in which both of the stereocentres have <i>R</i> configuration. It is also known as (−)-<i>trans</i>-rose oxide.
wikipedia: Rose oxide is a  fragrance chemical found in roses and rose oil.  It also contributes to the flavor of some fruits, such as lychee, and wines, such as Gewürztraminer.
Compound: (+)-cis-rose oxide
SMILES: O1[C@@H](C=C(C)C)C[C@@H](C)CC1
InChIKey: CZCBTSFUTPZVKJ-UWVGGRQHSA-N
Synonyms: (+)-cis-rose oxide, Rose oxide, cis-(+)-, (2R-cis)-Tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, 4610-11-1, CIS-ROSENOXIDE, 7G7H98N31J, DTXSID50894739, EINECS 225-017-2, (4S,2R)-(+)-ROSE OXIDE, FEMA NO. 3236, CIS-(+)-, 2H-PYRAN, TETRAHYDRO-4-METHYL-2-(2-METHYL-1-PROPENYL)-, (2R-CIS)-, 2H-PYRAN, TETRAHYDRO-4-METHYL-2-(2-METHYLPROPENYL)-, CIS-(+)-, 2H-PYRAN, TETRAHYDRO-4-METHYL-2-(2-METHYL-1-PROPEN-1-YL)-, (2R,4S)-, RefChem:883732, DTXCID101324294, 225-017-2, 876-17-5, Rose oxide, (-)-, UNII-08FS7459GK, 08FS7459GK, (2R,4S)-rose oxide, FEMA No. 3236, (-)-, cis-rose oxide, (2R,4S)-4-methyl-2-(2-methylprop-1-enyl)oxane, Rose oxide L, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, (2R,4S)-rel-, cis-(+)-rose oxide, D-CIS-ROSE OXIDE, UNII-7G7H98N31J, (2R,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane, SCHEMBL3663078, CHEBI:90102, (+/-)-CIS-ROSE OXIDE, DTXSID401033220, ROSE OXIDE, CIS-(+/-)-, NS00083671, FEMA NO. 3236, CIS-(+/-)-, Q27162313, 2H-pyran,tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, cis-tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, (2R,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, 2H-PYRAN, TETRAHYDRO-4-METHYL-2-(2-METHYLPROPENYL)-, CIS-, (+)-(2R,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, (2R,4S)-(+)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, 2H-PYRAN, TETRAHYDRO-4-METHYL-2-(2-METHYL-1-PROPENYL)-, CIS-
Theoretical properties:
molecular_formula: C10H18O
molecular_weight: 154.25 g/mol
exact_mass: 154.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (2R,4S)-rose oxide is a rose oxide that has R configuration at position 2 and S configuration at position 4. Also known as (+)-cis-rose oxide. It is an enantiomer of a (2S,4R)-rose oxide.
chebi: A rose oxide that has <i>R</i> configuration at position 2 and <i>S</i> configuration at position 4. Also known as (+)-<i>cis</i>-rose oxide.
wikipedia: Rose oxide is a  fragrance chemical found in roses and rose oil.  It also contributes to the flavor of some fruits, such as lychee, and wines, such as Gewürztraminer.
Compound: (+)-trans-Rose oxide
SMILES: O1[C@H](C=C(C)C)C[C@@H](C)CC1
InChIKey: CZCBTSFUTPZVKJ-VHSXEESVSA-N
Synonyms: (+)-trans-Rose oxide, Rose oxide, trans-(+)-, trans-(2S,4S)-(+)-Rose oxide, 0338MA4H3Y, FEMA No. 3236, trans-(+)-, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, (2S-trans)-, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propen-1-yl)-, (2S,4S)-, RefChem:883734, 5258-10-6, (2S,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane, (2S,4S)-4-methyl-2-(2-methylprop-1-enyl)oxane, trans-(+)-rose oxide, (2S,4S)-rose oxide, UNII-0338MA4H3Y, SCHEMBL3370357, CHEBI:90103, EN300-205059, Q27162314, (2S,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, (+)-(2S,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, (2S,4S)-(+)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran
Theoretical properties:
molecular_formula: C10H18O
molecular_weight: 154.25 g/mol
exact_mass: 154.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (2S,4S)-rose oxide is a rose oxide in which both of the stereocentres have S configuration. It is also known as (+)-trans-rose oxide. It is an enantiomer of a (2R,4R)-rose oxide.
chebi: A rose oxide in which both of the stereocentres have <i>S</i> configuration. It is also known as (+)-<i>trans</i>-rose oxide.
wikipedia: Rose oxide is a  fragrance chemical found in roses and rose oil.  It also contributes to the flavor of some fruits, such as lychee, and wines, such as Gewürztraminer.
Compound: SYRINGIC ACID
SMILES: O=C(O)c1cc(OC)c(O)c(c1)OC
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Synonyms: SYRINGIC ACID, 530-57-4, 4-Hydroxy-3,5-dimethoxybenzoic acid, 3,5-Dimethoxy-4-hydroxybenzoic acid, Cedar acid, Gallic acid 3,5-dimethyl ether, Benzoic acid, 4-hydroxy-3,5-dimethoxy-, DTXSID0060191, NSC-2129, E390O181H5, CHEBI:68329, DMHB acid, RefChem:6278, DTXCID2041337, 208-486-8, 215-884-5, 3,5-Dimethoxy-4-hydroxybenzyl acid, MFCD00002552, CHEMBL1414, 4-Hydroxy-3,5-dimethoxybenzoicacid, 3,5-dimethoxy-4-oxidanyl-benzoic acid, F3157-0001, Syringicacid, 4-hydroxy-3,5-dimethoxybenzoate, NSC 2129, EINECS 208-486-8, BRN 2115262, Syringlicacid, AI3-24376, UNII-E390O181H5, SpecPlus_000485, Spectrum3_001866, Spectrum5_000963, Syringic acid (Standard), Syringic acid, >=95%, bmse000607, bmse010206, SCHEMBL42751, BSPBio_003312, 4-10-00-01995 (Beilstein Handbook Reference), DivK1c_006581, 4-hydroxy-3,5-dianisic acid, orb1304892, orb3139731, 3,5-Dimethyl-4-hydroxybenzoate, 4-hydroxy-3,5-dimethylbenzoate, HY-N0339R, KBio1_001525, KBio3_002814, 3,5-Dimethoxy-4-hydroxybenzoate, NSC2129, WLZ4747, HMS3885G17, Syringic acid, analytical standard, SMSSF-0053630, HY-N0339, MSK40130, BBL012974, BDBM50187132, EBC-47267, s3629, SBB041081, STL163855, AKOS000269664, 2,6-DIMETHOXY-4-CARBOXYPHENOL, AC-7975, CCG-214218, FS39302, PS-8244, NCGC00178148-01, NCGC00178148-03, ST098737, SY005479, DB-022071, CS-0008899, G0014, NS00001894, A10287, EN300-117146, 3 pound not5-DIMETHOXY-4-HYDROXYBENZOICACID, F051145, Q408428, BRD-K51980294-001-01-9, Z1255360342, 3,5-Dimethoxy-4-hydroxybenzoic acid, 4-Hydroxy-3,5-dimethoxy-benzoic acid, IJP, InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12
Theoretical properties:
molecular_formula: C9H10O5
molecular_weight: 198.17 g/mol
exact_mass: 198.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 440.00 °C. @ 760.00 mm Hg
melting_point: 206 - 209 °C
vapor_pressure: 0.00000291 [mmHg]
Descriptions:
pubchem: Syringic acid is a dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. It has a role as a plant metabolite. It is a member of benzoic acids, a member of phenols and a dimethoxybenzene. It is functionally related to a gallic acid. It is a conjugate acid of a syringate.
chebi: A dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid.
chembl: SYRINGIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Syringic acid is a naturally occurring phenolic compound and dimethoxybenzene that is commonly found as a plant metabolite.
Compound: 2,3-DIMETHYLHEXANE
SMILES: C(C(C)C)(CCC)C
InChIKey: JXPOLSKBTUYKJB-UHFFFAOYSA-N
Synonyms: 2,3-DIMETHYLHEXANE, Hexane, 2,3-dimethyl-, EINECS 209-547-1, NSC 74170, 2,3dimethylhexane, Hexane, 2,3dimethyl, RefChem:442532, Hexane, 2,3-dimethyl-(8CI), Hexane, 2,3-dimethyl-(8CI)(9CI), 209-547-1, 584-94-1, xi-2,3-Dimethylhexane, (+/-)-2,3-Dimethylhexane, MFCD00039951, NSC74170, 2,3-dimethyl-hexane, SCHEMBL55622, SCHEMBL56390, SCHEMBL82073, SCHEMBL82074, SCHEMBL99840, SCHEMBL198724, SCHEMBL497943, SCHEMBL773920, SCHEMBL987307, SCHEMBL1402212, SCHEMBL1402304, SCHEMBL3412126, SCHEMBL5985217, SCHEMBL9829228, SCHEMBL9830546, SCHEMBL16583446, SCHEMBL17558044, SCHEMBL23069464, SCHEMBL23069465, DTXSID40862240, CHEBI:173398, NSC-74170, AKOS024420965, DB-053213, D1225, NS00043019, T71099, Q2813777, InChI=1/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H
Theoretical properties:
molecular_formula: C8H18
molecular_weight: 114.23 g/mol
exact_mass: 114.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 23.4 [mmHg]
Descriptions:
pubchem: 2,3-dimethylhexane is an alkane.
wikipedia: 2,3-Dimethylhexane is a structural isomer of octane.
Compound: 2,3,4-TRIMETHYLPENTANE
SMILES: C(C(C)C)(C(C)C)C
InChIKey: RLPGDEORIPLBNF-UHFFFAOYSA-N
Synonyms: 2,3,4-TRIMETHYLPENTANE, 565-75-3, Pentane, 2,3,4-trimethyl-, 2,3,4-Trimethyl-pentane, WOJ1QVR6OA, NSC-24846, DTXSID6060343, CHEBI:165735, RefChem:81340, DTXCID1042079, 209-292-6, MFCD00008924, UNII-WOJ1QVR6OA, EINECS 209-292-6, NSC 24846, BRN 1696869, NSC24846, Pentane,3,4-trimethyl-, SCHEMBL81104, SCHEMBL81105, 4-01-00-00446 (Beilstein Handbook Reference), 1,1-DIISOPROPYLETHANE, SCHEMBL238261, SCHEMBL347178, SCHEMBL1355803, SCHEMBL5984834, SCHEMBL6047027, SCHEMBL7477946, SCHEMBL23069460, 2,3,4-Trimethylpentane, 98%, LMFA11000711, (CH3)2CHCH(CH3)CH(CH3)2, AKOS015841803, MSK158586-1000M, NS00022392, T72628, Q2813774, 2,3,4-Trimethylpentane Solution in Methanol, 1000ug/mL
Theoretical properties:
molecular_formula: C8H18
molecular_weight: 114.23 g/mol
exact_mass: 114.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 27.1 [mmHg]
Descriptions:
pubchem: 2,3,4-trimethylpentane is an alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline. It has a role as a nephrotoxic agent and a mammalian metabolite. It is a volatile organic compound and an alkane.
chebi: An alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline.
wikipedia: 2,3,4-Trimethylpentane is a branched alkane.  It is one of the isomers of octane.
Compound: 6-Hydroxycyanidin
SMILES: [o+]1c(c(O)cc2c1cc(O)c(c2O)O)-c3cc(O)c(O)cc3
InChIKey: PWDAKBACEAGRSH-UHFFFAOYSA-O
Synonyms: 6-Hydroxycyanidin, QUERCETAGETINIDIN, 8JXK5TBK67, 42529-06-6, 2-(3,4-dihydroxyphenyl)chromenylium-3,5,6,7-tetrol, 784079-49-8, CHEBI:28090, 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-, 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-1-benzopyrylium, DTXSID30331612, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromenium, RefChem:104769, DTXCID80282706, UNII-8JXK5TBK67, C08646, orb1991842, SCHEMBL1095375, CHEMBL1277323, SCHEMBL30207627, SCHEMBL30224938, BDBM50347139, LMPK12010428, AKOS040734909, DB-229552, Q4641543, 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-1-benzopyran-1-ium
Theoretical properties:
molecular_formula: C15H11O7+
molecular_weight: 303.24 g/mol
exact_mass: 303.05047769 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 122 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6-hydroxycyanidin is an anthocyanidin cation that is cyanidin substituted by a hydroxy group at position 6. It is functionally related to a cyanidin cation.
chebi: An anthocyanidin cation that is cyanidin substituted by a hydroxy group at position 6.
chembl: QUERCETAGETINIDIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 6-Hydroxycyanidin is an anthocyanidin.
Compound: Cyclotriveratrylene
SMILES: O(c1c(OC)cc2Cc3c(cc(OC)c(c3)OC)Cc4c(Cc2c1)cc(OC)c(c4)OC)C
InChIKey: YECHEDVCXXVLIY-UHFFFAOYSA-N
Synonyms: Cyclotriveratrylene, 1180-60-5, N3F2J3T2ZN, NSC-119127, NSC-627660, DTXSID40297912, 5,6,12,13,19,20-hexamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene, CTV cpd, 5,6,12,13,19,20-hexamethoxytetracyclo(15.4.0.03,8.010,15)henicosa-1(21),3,5,7,10,12,14,17,19-nonaene, RefChem:919452, DTXCID10249049, Cycloveratril, CYCLOVERATRYLENE, Cycloveratryl, MFCD00054477, UNII-N3F2J3T2ZN, 5H-Tribenzo[a,d,g]cyclononene,10,15-dihydro-2,3,7,8,12,13-hexamethoxy-, 2,3,7,8,12,13-Hexamethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene, NSC627660, 10,15-Dihydro-2,3,7,8,12,13-hexamethoxy-5H-tribenzo(a,d,g)cyclononene, 10,15-Dihydro-2,3,7,8,12,13-hexamethoxy-5H-tribenzo[a,d,g]cyclononene, 5H-Tribenzo(a,d,g)cyclononene, 10,15-dihydro-2,3,7,8,12,13-hexamethoxy-, 5H-Tribenzo[a,d,g]cyclononene, 10,15-dihydro-2,3,7,8,12,13-hexamethoxy-, 2,3,7,8,12,13-Hexamethoxy-10,15-dihydro-5H-tribenzo[a,d,g][9]annulene, hexamethoxy[?], Spectrum_001174, Spectrum3_001121, Spectrum4_001963, Spectrum5_000775, BSPBio_002581, KBioGR_002430, KBioSS_001654, SPECTRUM500123, SCHEMBL4571013, CHEMBL1416784, SCHEMBL29394312, KBio2_001654, KBio2_004222, KBio2_006790, KBio3_002081, CCG-46970, NSC119127, AKOS017343633, SDCCGMLS-0066965.P001, NCGC00095972-01, NCGC00095972-02, 5,6,12,13,19,20-hexamethoxytetracyclo[15.4.0.0^{3,8}.0^{10,15}]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaene, ST50306917, SR-01000636633, Q5199078, SR-01000636633-1, SR-01000636633-2, BRD-K49154891-001-01-3, BRD-K49154891-001-02-1, 2,3,7,8,12,13-hexamethoxy-5,10,15-trihydrotribenzo[a,d,g][9]annulene, 5H-Tribenzo[a,g]cyclononene, 10,15-dihydro-2,3,7,8,12,13-hexamethoxy-, (5H)-10,15-DIHYDRO-2,3,7,8,12,13-HEXAMETHOXY-TRIBENZO A,D,G CYCLONONENE, 2,3,7,8,12,13-Hexamethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene #
Theoretical properties:
molecular_formula: C27H30O6
molecular_weight: 450.5 g/mol
exact_mass: 450.20423867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 33
topological_polar_surface_area: 55.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclotriveratrylene (CTV) is an organic compound with the formula [C6H2(OCH3)2CH2]3.  It is a white solid that is soluble in organic solvents.  The compound is a    macrocycle and used in host–guest chemistry as a molecular host.