Molecule ID: 439361

IUPAC Name: 1-(2-carboxy-2-oxoethyl)-4-[(2R)-2-hydroxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylic acid

Description: The molecule is a carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component. It is an oxo dicarboxylic acid and a lactate ester. It derives from a (R)-lactic acid.

SMILES: C[C@@H](O)C(=O)OC1C=CC(CC(=O)C(=O)O)(C(=O)O)C=C1

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

InChI: InChI=1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/t7-,8?,13?/m1/s1

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: -0.2