Molecule ID: 124079407

IUPAC Name: 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-6-(3-methylbut-2-enyl)phenolate

Description: The molecule is a phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthogalenol.

SMILES: COc1cc(O)c(C(=O)/C=C/c2ccc([O-])cc2)c(O)c1CC=C(C)C

SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][C][=C][Branch1][C][C][C]

InChI: InChI=1S/C21H22O5/c1-13(2)4-10-16-19(26-3)12-18(24)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/p-1/b11-7+

Molecular Properties:
- Polar Surface Area: 89.8 Ų
- LogP: 5.7