Molecule ID: 124079408

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

Description: The molecule is a phenolate anion that is the conjugate base of 4'-O-methylxanthohumol, 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 4'-O-methylxanthohumol.

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

SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=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][Ring2][C][C][=C][Branch1][C][C][C]

InChI: InChI=1S/C22H24O5/c1-14(2)5-11-17-19(26-3)13-20(27-4)21(22(17)25)18(24)12-8-15-6-9-16(23)10-7-15/h5-10,12-13,23,25H,11H2,1-4H3/p-1/b12-8+

Molecular Properties:
- Polar Surface Area: 78.8 Ų
- LogP: 5.5