4-benzoyl-3-hydroxy-2,5-dihydrofuran-2-one

• ChemBase ID: 190006
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: C1(=C(C(=O)OC1)O)C(=O)c1ccccc1
• Canonical SMILES: O=C(C1=C(O)C(=O)OC1)c1ccccc1
• InChI: InChI=1S/C11H8O4/c12-9(7-4-2-1-3-5-7)8-6-15-11(14)10(8)13/h1-5,13H,6H2
• InChIKey: NOVCHAQCTFOLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-3-hydroxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-benzoyl-3-hydroxy-5H-furan-2-one

Database IDs

• PubChem SID: 164245916
• PubChem CID: 5400828

CALCULATED PROPERTIES

• Acid pKa: 7.9679694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2057753
• LogD (pH = 7.4): 1.1033399
• Log P: 1.2072508
• Molar Refractivity: 53.0311 cm^3
• Polarizability: 20.04012 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds