Molecule ID: 10988713

IUPAC Name: (1S,2R,5R,8S,9R)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid

Description: The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group. It has a role as a metabolite. It is a sesquiterpenoid, a 5-hydroxy monocarboxylic acid and a carbotricyclic compound. It derives from a pentalenene. It is a conjugate acid of a pentalenate.

SMILES: C[C@@H]1CC[C@H]2C(C(=O)O)=C[C@@H]3[C@@H](O)C(C)(C)C[C@@]132

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

InChI: InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10+,11-,12-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 2.7