Molecule ID: 53493728

IUPAC Name: 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]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 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone.

SMILES: COc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1

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

InChI: InChI=1S/C13H14O4/c1-9(6-10(2)14)4-5-11-7-12(16-3)8-13(15)17-11/h4-8H,1-3H3/b5-4+,9-6+

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 1.9