Molecule ID: 72193643

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

Description: The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 4-hydroxy group of (-)-quinic acid. It is a cinnamate ester and a quinic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.

SMILES: COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)cc(OC)c1O

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][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O]

InChI: InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25,17(23)24)8-11(16)20/h3-6,10-11,16,19-20,22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,11-,16?,18?/m1/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: -0.1