Molecule ID: 9799386

IUPAC Name: (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Description: The molecule is a quinic acid that is the 3-O-feruloyl derivative of D-quinic acid. It has a role as a plant metabolite. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid.

SMILES: COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][C][=C][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: -0.1