Compound: cyclandelate
SMILES: O=C(OC1CC(CC(C1)C)(C)C)C(O)c2ccccc2
InChIKey: WZHCOOQXZCIUNC-UHFFFAOYSA-N
Synonyms: cyclandelate, 456-59-7, Cyclomandol, Cyclolyt, Cyclospasmol, Perebral, Spasmione, Capilan, Sepyron, Ciclandelato, Ciclospasmol, Clandilon, Cyclergine, Cyclobral, Saiclate, Sancyclan, Spasmocyclon, Arto-espasmol, 3,3,5-Trimethylcyclohexyl mandelate, Novodil, Natil, 3,5,5-Trimethylcyclohexyl mandelate, Cyclandelatum, 3,5,5-Trimethylcyclohexyl amygdalate, BS 572, 3,3,5-trimethylcyclohexyl 2-hydroxy-2-phenylacetate, Spasmocyclon (3m), Benzeneacetic acid, alpha-hydroxy-, 3,3,5-trimethylcyclohexyl ester, Mandelic acid, 3,3,5-trimethylcyclohexyl ester, NSC-758910, 3,5,5-Trimethylcyclohexanol, mandelic acid ester, DTXSID4022862, 4139O1OAY2, 3,3,5-Trimethylcyclohexanol alpha-phenyl-alpha-hydroxyacetate, CHEBI:3988, DTXCID402862, RefChem:388903, C04AX01, 207-271-6, Spasmocyclone, Cyclandelatum [INN-Latin], Ciclandelato [INN-Spanish], Mandelic Acid 3,3,5-Trimethylcyclohexyl Ester, (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate, MFCD00056623, 3,3,5-Trimethylcyclohexyl hydroxy(phenyl)acetate, Benzeneacetic acid, .alpha.-hydroxy-, 3,3,5-trimethylcyclohexyl ester, (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenyl-acetate, NCGC00159506-02, Cyclandelate (>85%), Pericyclon, Hacosan, Lisospasm, Eparan, Cyclandelic acid, Rythmol [Vasodilator], HSDB 3046, EINECS 207-271-6, mandelic, UNII-4139O1OAY2, alpha-Hydroxybenzeneacetic acid 3,3,5-trimethylcyclohexyl ester, Cyclandelate [USP:INN:BAN:JAN], Cyclandelate (Standard), CYCLANDELATE [MI], CYCLOSPASMOL (TN), CYCLANDELATE [INN], CYCLANDELATE [JAN], CYCLANDELATE [HSDB], SCHEMBL5123, CYCLANDELATE [VANDF], CYCLANDELATE [MART.], CYCLANDELATE [USP-RS], CYCLANDELATE [WHO-DD], Cyclandelate (JAN/USP/INN), orb1310548, CHEMBL1480987, HY-B1170R, HMS3264K11, HMS3652B09, HMS5082H08, Pharmakon1600-01505082, CYCLANDELATE [USP IMPURITY], HY-B1170, Tox21_111725, EBC-26407, NSC758910, s4189, ZINC00000189, ZINC00405331, ZINC00968262, AKOS015902290, CCG-213926, CS-4770, DB04838, KS-5317, NSC 758910, NCGC00159506-03, NCGC00159506-05, NCGC00159506-06, CAS-456-59-7, DA-52209, SBI-0207036.P001, M0821, NS00004986, SW220003-1, D00286, D91389, AB01563218_01, AB01563218_02, EN300-17956492, SR-01000872740, 3,3,5-Trimethylcyclohexyl hydroxy(phenyl)acetate #, Q1147309, SR-01000872740-1, BRD-A27370296-001-02-2, BRD-A27370296-001-03-0, BRD-A27370296-001-04-8, 1,5-cis-3,3,5-Trimethylcyclohexyl 2-hydroxy-2-phenyl acetate, .alpha.-Hydroxybenzeneacetic acid 3,3,5-trimethylcyclohexyl ester, 3,3,5-Trimethylcyclohexanol .alpha.-phenyl-.alpha.-hydroxyacetate, Benzeneacetic acid, |A-hydroxy-, 3,3,5-trimethylcyclohexyl ester
Theoretical properties:
molecular_formula: C17H24O3
molecular_weight: 276.4 g/mol
exact_mass: 276.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CRYSTALS
color: CRYSTALS
melting_point: 50-53
solubility: PRACTICALLY INSOL IN WATER; SOL IN LIPOIDS & THEIR SOLVENTS
Descriptions:
pubchem: Cyclandelate is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It is functionally related to a mandelic acid and a 3,3,5-trimethylcyclohexanol.
chebi: The ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels.
chembl: CYCLANDELATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cyclandelate is a vasodilator used in the treatment of claudication, arteriosclerosis and Raynaud's disease.  It is also used to treat nighttime leg cramps, and has been investigated for its effect against migraine.  It is orally administered.