Molecule ID: 12310831

IUPAC Name: (1R,3R,4S,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Description: The molecule is this compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. It is a quinic acid, a cinnamate ester, a member of styrenes, a member of catechols, a member of cyclohexanols, a tertiary alcohol and a polyol.

SMILES: O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O

SELFIES: [O][=C][Branch1][P][/C][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][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]

InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14+,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: -0.4