Molecule ID: 86290215

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

Description: The molecule is a dioxo monocarboxylic acid that consists of hydrindane bearing oxo and hydroxy substituents at positions 1 and 5 respectively as well as a 2-carboxyethyl substituent at position 4 (the 3aS,4S,5R,7aS diastereomer). It has a role as a bacterial metabolite. It is a carbobicyclic compound, a 5-hydroxy monocarboxylic acid, an alicyclic ketone, an oxo monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate. It derives from a hydride of a hydrindane.

SMILES: C[C@]12CC[C@@H](O)[C@@H](CCC(=O)O)[C@@H]1CCC2=O

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

InChI: InChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/t8-,9-,10+,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 0.7