Molecule ID: 90657686

IUPAC Name: (E)-3-[(2R,3R)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

Description: The molecule is a monocarboxylic acid anion that is the conjugate base of (-)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (-)-DCA-CL. It is an enantiomer of a (+)-DCA-CL(1-).

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

SELFIES: [C][O][C][=C][C][Branch2][Ring1][=N][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][=O][=C][C][=C][Ring2][Ring1][Branch2][O-1]

InChI: InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 2.8