Molecule ID: 122198271

IUPAC Name: [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate

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-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide, a glycol and a secondary alcohol.

SMILES: CCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(C(O)C(C)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][#Branch2][C][Branch1][C][O][C][Branch1][C][C][O][O][C][=C][Ring1][O][C][Ring1][P][=O]

InChI: InChI=1S/C21H28O7/c1-6-11(2)7-12(3)20(26)28-21(5)17(23)9-14-8-16(18(24)13(4)22)27-10-15(14)19(21)25/h8-13,18,22,24H,6-7H2,1-5H3

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 2.0