3-hydroxy-4-methyl-5-(trichloromethyl)-2,5-dihydrofuran-2-one

• ChemBase ID: 81194
• Molecular Formular: C6H5Cl3O3
• Molecular Mass: 231.4611
• Monoisotopic Mass: 229.93042706
• SMILES: O1C(C(=C(C1=O)O)C)C(Cl)(Cl)Cl
• Canonical SMILES: O=C1OC(C(=C1O)C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H5Cl3O3/c1-2-3(10)5(11)12-4(2)6(7,8)9/h4,10H,1H3
• InChIKey: BCWOXLUSWLFSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methyl-5-(trichloromethyl)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-hydroxy-4-methyl-5-(trichloromethyl)-5H-furan-2-one
• Synonyms: 3-hydroxy-4-methyl-5-(trichloromethyl)furan-2(5H)-one

Database IDs

• MDL Number: MFCD00114420
• PubChem SID: 162068313
• PubChem CID: 574978

CALCULATED PROPERTIES

• Acid pKa: 7.6756835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8933548
• LogD (pH = 7.4): 1.7116047
• Log P: 1.8962423
• Molar Refractivity: 47.1215 cm^3
• Polarizability: 18.091768 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true