4-acetyl-3-hydroxy-5-phenyl-2,5-dihydrofuran-2-one

• ChemBase ID: 190383
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: C1(=C(C(=O)OC1c1ccccc1)O)C(=O)C
• Canonical SMILES: CC(=O)C1=C(O)C(=O)OC1c1ccccc1
• InChI: InChI=1S/C12H10O4/c1-7(13)9-10(14)12(15)16-11(9)8-5-3-2-4-6-8/h2-6,11,14H,1H3
• InChIKey: NAONGLJFJCQBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246293
• PubChem CID: 3344570

CALCULATED PROPERTIES

• Acid pKa: 8.130923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.565863
• LogD (pH = 7.4): 1.4928851
• Log P: 1.5668775
• Molar Refractivity: 57.0479 cm^3
• Polarizability: 21.887068 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