Molecule ID: 5358550

IUPAC Name: 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one

Description: The molecule is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, methoxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. A fungal metabolite that has been induced in the rice blast fungus Pyricularia oryzae by overexpression of a polyketide synthase gene (NEC1) and an O-methyltransferase gene (NEC2). It has a role as a fungal metabolite. It derives from a desmethylnectriapyrone.

SMILES: C/C=C(\C)c1cc(OC)c(C)c(=O)o1

SELFIES: [C][/C][=C][Branch1][C][\C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][Ring1][#Branch2]

InChI: InChI=1S/C11H14O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h5-6H,1-4H3/b7-5+

Molecular Properties:
- Polar Surface Area: 35.5 Ų
- LogP: 2.5