Molecule ID: 46878500

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

Description: The molecule is the conjugate base of 4-O-feruloyl-D-quinic acid; major species at pH 7.3. It derives from a (-)-quinate. It is a conjugate base of a 4-O-feruloyl-D-quinic acid.

SMILES: COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1[O-]

SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][O][O][=C][C][=C][Ring2][Ring1][#Branch1][O-1]

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

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 0.6