Molecule ID: 54672241

IUPAC Name: (3Z)-5,6-dihydroxy-7-methyl-3-propylidene-2-benzofuran-1-one

Description: The molecule is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite and a Penicillium metabolite. It is a gamma-lactone, a member of 2-benzofurans and a member of catechols.

SMILES: CC/C=C1\OC(=O)c2c1cc(O)c(O)c2C

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

InChI: InChI=1S/C12H12O4/c1-3-4-9-7-5-8(13)11(14)6(2)10(7)12(15)16-9/h4-5,13-14H,3H2,1-2H3/b9-4-

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 2.3