Molecule ID: 53483952

IUPAC Name: 6-(3,5-dimethyl-2-phenylphenyl)-4-methoxy-3-methylpyran-2-one

Description: The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of 2-pyranones and a ring assembly.

SMILES: COc1cc(-c2cc(C)cc(C)c2-c2ccccc2)oc(=O)c1C

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

InChI: InChI=1S/C21H20O3/c1-13-10-14(2)20(16-8-6-5-7-9-16)17(11-13)19-12-18(23-4)15(3)21(22)24-19/h5-12H,1-4H3

Molecular Properties:
- Polar Surface Area: 35.5 Ų
- LogP: 4.8