Molecule ID: 53483955

IUPAC Name: 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-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 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.

SMILES: COc1cc(/C=C/C(C)=C/C(C)=C/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][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1][C]

InChI: InChI=1S/C21H22O3/c1-15(12-16(2)13-18-8-6-5-7-9-18)10-11-19-14-20(23-4)17(3)21(22)24-19/h5-14H,1-4H3/b11-10+,15-12+,16-13+

Molecular Properties:
- Polar Surface Area: 35.5 Ų
- LogP: 5.7