Molecule ID: 54687841

IUPAC Name: 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid

Description: The molecule is a tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer). It has a role as an Aspergillus metabolite and a Penicillium metabolite. It is a butenolide, a carboxylic acid, an enol, a ketone and a tetronic acid derivative.

SMILES: CCCC(=O)C1=C(O)[C@H](CC(=O)O)OC1=O

SELFIES: [C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][Ring1][#Branch2][=O]

InChI: InChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,14H,2-4H2,1H3,(H,12,13)/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 0.4