Molecule ID: 98523

IUPAC Name: (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid

Description: The molecule is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It has a role as an anti-inflammatory agent, a neuroprotective agent, a biomarker and a metabolite. It is a diterpenoid, a benzochromene, a hydroxy monocarboxylic acid, a polyketide and a phytocannabinoid. It is a conjugate acid of a Delta(9)-tetrahydrocannabinolate.

SMILES: CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2

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

InChI: InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 7.0