Molecule ID: 122198269

IUPAC Name: 7-(2,4-dimethylhexanoyloxy)-7-methyl-6,8-dioxoisochromene-3-carboxylic acid

Description: The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a 2-benzopyran, a carboxylic ester, a beta-diketone, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide.

SMILES: CCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(C(=O)O)OC=C2C1=O

SELFIES: [C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][=C][Ring1][=Branch2][C][Ring1][#C][=O]

InChI: InChI=1S/C19H22O7/c1-5-10(2)6-11(3)18(24)26-19(4)15(20)8-12-7-14(17(22)23)25-9-13(12)16(19)21/h7-11H,5-6H2,1-4H3,(H,22,23)

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 2.8