Molecule ID: 21627686

IUPAC Name: (E)-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

Description: The molecule is an O-acyl carbohydrate that is trans-4-coumaric acid attached to a 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It is a monosaccharide derivative, an acetate ester and an O-acyl carbohydrate. It derives from a trans-4-coumaric acid.

SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

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

InChI: InChI=1S/C23H26O12/c1-12(24)30-11-18-20(31-13(2)25)21(32-14(3)26)22(33-15(4)27)23(35-18)34-17-8-5-16(6-9-17)7-10-19(28)29/h5-10,18,20-23H,11H2,1-4H3,(H,28,29)/b10-7+/t18-,20-,21+,22-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 161.0 Ų
- LogP: 2.4