Molecule ID: 146672858

IUPAC Name: 1-(6,8-dihydroxy-1-oxoisochromen-3-yl)pentane-2,4-dione

Description: The molecule is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2,4-dioxopentyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a heptaketide, a member of isocoumarins, a member of phenols, a beta-diketone and a methyl ketone.

SMILES: CC(=O)CC(=O)Cc1cc2cc(O)cc(O)c2c(=O)o1

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

InChI: InChI=1S/C14H12O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,17-18H,2,5H2,1H3

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 1.2