Molecule ID: 86289291

IUPAC Name: 2-hydroxy-4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenolate

Description: The molecule is a phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is a conjugate base of a 2',3,4,4',6'-pentahydroxychalcone.

SMILES: O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc([O-])cc1O

SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][O]

InChI: InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/p-1/b4-2+

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 3.1