Molecule ID: 86289597

IUPAC Name: 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-methoxy-3-methylnaphthalene-1,4-dione

Description: The molecule is a hydroxy-1,4-naphthoquinone that is 3-methylflaviolin in which the hydroxyl hydrogens at positions 2 and 7 are replaced by methyl and geranyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin.

SMILES: COC1=C(C)C(=O)c2c(O)cc(OC/C=C(\C)CCC=C(C)C)cc2C1=O

SELFIES: [C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][S][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][=O]

InChI: InChI=1S/C22H26O5/c1-13(2)7-6-8-14(3)9-10-27-16-11-17-19(18(23)12-16)20(24)15(4)22(26-5)21(17)25/h7,9,11-12,23H,6,8,10H2,1-5H3/b14-9+

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 5.5