Molecule ID: 644022

IUPAC Name: (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

Description: The molecule is a phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the methyl group at C-11 has been hydroxylated. Major metabolite of Delta(9)-tetrahydrocannabinol. It has a role as a human xenobiotic metabolite. It derives from a Delta(9)-tetrahydrocannabinol.

SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21

SELFIES: [C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][Branch1][Ring1][C][O][=C][C@@H1][Ring1][#C][Ring1][Branch2]

InChI: InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 49.7 Ų
- LogP: 5.7