Molecule ID: 121225501

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

Description: The molecule is a quinic acid that is (-)-quinic acid acylated at positions 1 and 5 by caffeoyl and feruloyl groups respectively. It is a polyphenol and a quinic acid. It derives from a (-)-quinic acid, a trans-caffeic acid and a ferulic acid.

SMILES: COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/c3ccc(O)c(O)c3)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O

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

InChI: InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35,12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 200.0 Ų
- LogP: 1.9