Molecule ID: 11246062

IUPAC Name: 2-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-6-methoxy-3,5-dimethylpyran-4-one

Description: The molecule is a 4-pyranone that is 2-methoxy-3,5-dimethyl-4H-pyran-4-one which is substituted at position 6 by a 2,4-dimethyl-1-(p-nitrophenyl)hexa-1,3-dien-6-yl group (the E,E isomer). It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, an olefinic compound, a polyketide and a ketene acetal.

SMILES: COc1oc(CC/C(C)=C/C(C)=C/c2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C

SELFIES: [C][O][C][O][C][Branch2][Ring1][N][C][C][/C][Branch1][C][C][=C][/C][Branch1][C][C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Branch1][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch2][C]

InChI: InChI=1S/C22H25NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h7-10,12-13H,6,11H2,1-5H3/b14-12+,15-13+

Molecular Properties:
- Polar Surface Area: 81.4 Ų
- LogP: 5.6