Molecule ID: 86289815

IUPAC Name: 3-[(3aR,4S,7aS)-1,5-dioxo-3,3a,4,6,7,7a-hexahydro-2H-inden-4-yl]propanoic acid

Description: The molecule is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5 and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a dioxo monocarboxylic acid, a diketone and a carbobicyclic compound. It derives from a hydride of a hydrindane.

SMILES: O=C(O)CC[C@@H]1C(=O)CC[C@@H]2C(=O)CC[C@@H]12

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

InChI: InChI=1S/C12H16O4/c13-10-4-1-7-8(10)2-5-11(14)9(7)3-6-12(15)16/h7-9H,1-6H2,(H,15,16)/t7-,8+,9+/m1/s1

Molecular Properties:
- Polar Surface Area: 71.4 Ų
- LogP: 0.0