Molecule ID: 373677

IUPAC Name: 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

Description: The molecule is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).

SMILES: CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O

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]

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

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 6.5