Molecule ID: 122198273

IUPAC Name: 7-hydroxy-3-(2-hydroxypropyl)-7-methylisochromene-6,8-dione

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 hydroxy 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, a tertiary alcohol and a tertiary alpha-hydroxy ketone.

SMILES: CC(O)CC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1

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

InChI: InChI=1S/C13H14O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4-7,14,17H,3H2,1-2H3

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: -0.2