Molecule ID: 53357352

IUPAC Name: 5-(4-hydroxypentyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

Description: The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 4 of the pentyl chain has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.

SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCC(C)O)cc1O

SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@H1][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch2][C][C][C][C][Branch1][C][C][O][C][=C][Ring1][=N][O]

InChI: InChI=1S/C21H30O3/c1-13(2)17-9-8-14(3)10-18(17)21-19(23)11-16(12-20(21)24)7-5-6-15(4)22/h10-12,15,17-18,22-24H,1,5-9H2,2-4H3/t15?,17-,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 4.8