Molecule ID: 90658929

IUPAC Name: (2R,3R)-5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate

Description: The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (-)-DCA-CC; major species at pH 7.3. It is a conjugate base of a (-)-DCA-CC. It is an enantiomer of a (+)-DCA-CC(2-).

SMILES: COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@H]2C(=O)O)ccc1[O-]

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-1][C][=C][Ring1][=N][C@H1][Ring1][S][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][=Branch2][O-1]

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)/p-2/b6-3+/t17-,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 3.5