Molecule ID: 15127669

IUPAC Name: (1S,4aR,6aS,9aR)-1,8,8-trimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-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 bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone D(1-).

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

SELFIES: [C][C@@H1][C][=Branch1][C][=O][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/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/t8-,9-,11+,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 2.5