Molecule ID: 122198270

IUPAC Name: [3-(2-hydroxypropyl)-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-(2-hydroxypropyl)-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 and a secondary alcohol.

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

InChI: InChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 3.1