Molecule ID: 91820424

IUPAC Name: 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoate

Description: The molecule is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid.

SMILES: O=C([O-])C(=O)C[C@@H]1C=C[C@H](O)CC1

SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@@H1][C][=C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1]

InChI: InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1/t6-,7+/m1/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 0.8