Molecule ID: 25245856

IUPAC Name: (3S)-4-[4-[(E)-2-carboxylatoethenyl]-2,6-dimethoxyphenoxy]-3-hydroxy-4-oxobutanoate

Description: The molecule is dicarboxylate anion of sinapic acid (S)-malate ester It is a conjugate base of a sinapic acid (S)-malate ester.

SMILES: COc1cc(/C=C/C(=O)[O-])cc(OC)c1OC(=O)[C@@H](O)CC(=O)[O-]

SELFIES: [C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 1.7