Molecule ID: 86290214

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

Description: The molecule is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid.

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-1][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)/p-1/t8-,9-,10+,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 1.3