Molecule ID: 25202889

IUPAC Name: 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate

Description: The molecule is a beta-bitter acid(1-) that is the conjugate base of colupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a colupulone.

SMILES: CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-]

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

InChI: InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 6.6