Molecule ID: 122198274

IUPAC Name: [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] acetate

Description: The molecule is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and acetoxy substituents at position 7. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a cyclic ketone, a polyketide, a secondary alcohol and an acetate ester.

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

SELFIES: [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/C15H16O6/c1-8(16)4-11-5-10-6-13(18)15(3,21-9(2)17)14(19)12(10)7-20-11/h5-8,16H,4H2,1-3H3

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 0.4