Molecule ID: 24867730

IUPAC Name: [7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate

Description: The molecule is an azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It is an azaphilone and a beta-diketone.

SMILES: C/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1

SELFIES: [C][/C][=C][/C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=C][O][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 3.2