Molecule ID: 54717357

IUPAC Name: 6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one

Description: The molecule is a member of the class of nectriapyrones that is 2H-pyran-2-one which is substituted at positions 3, 4, 5 and 6 by methyl, hydroxy, methyl and but-2-en-2-yl groups, respectively. It is a secondary metabolite produced by Aspergillus fumigatus and inhibits germination of spores of the inducing Streptomyces rapamycinicus. It has a role as an Aspergillus metabolite. It is an organic hydroxy compound and a member of nectriapyrones.

SMILES: C/C=C(\C)c1oc(=O)c(C)c(O)c1C

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

InChI: InChI=1S/C11H14O3/c1-5-6(2)10-7(3)9(12)8(4)11(13)14-10/h5,12H,1-4H3/b6-5+

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 2.1