Molecule ID: 10385446

IUPAC Name: (2S,3S)-5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

Description: The molecule is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a dicarboxylic acid, a lignan, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CC(2-). It is an enantiomer of a (-)-DCA-CC.

SMILES: COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2C(=O)O)ccc1O

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

InChI: InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/t17-,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 123.0 Ų
- LogP: 2.2