Molecule ID: 53493848

IUPAC Name: 6-[(1E,3E,5Z)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-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 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5Z 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)c1

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]

InChI: InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11+,16-12-

Molecular Properties:
- Polar Surface Area: 35.5 Ų
- LogP: 5.3