Molecule ID: 53483954

IUPAC Name: 4-methoxy-3-methyl-6-[(E)-3-oxobut-1-enyl]pyran-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 3-oxobut-1-en-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone.

SMILES: COc1cc(/C=C/C(C)=O)oc(=O)c1C

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

InChI: InChI=1S/C11H12O4/c1-7(12)4-5-9-6-10(14-3)8(2)11(13)15-9/h4-6H,1-3H3/b5-4+

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 1.0