Molecule ID: 5280548

IUPAC Name: (3S)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]-3-hydroxy-4-oxobutanoic acid

Description: The molecule is the 4-O-(S)-malate derivative of sinapic acid. It derives from a (S)-malate(2-). It is a conjugate acid of a sinapoyl (S)-malate(2-).

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][=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]

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)/b4-3+/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: 0.4