Molecule ID: 70679127

IUPAC Name: (1S,4aR,6aS,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylic acid

Description: The molecule is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a metabolite. It is a monocarboxylic acid, an organic heterotricyclic compound and a sesquiterpene lactone. It is a conjugate acid of a neopentalenolactone D(1-).

SMILES: C[C@@H]1OC(=O)C[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312

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

InChI: InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9+,11-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 2.2