7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one

• ChemBase ID: 80878
• Molecular Formular: C7H8Cl2O2
• Molecular Mass: 195.04322
• Monoisotopic Mass: 193.99013486
• SMILES: O=C1C(C2C1OCCC2)(Cl)Cl
• Canonical SMILES: O=C1C2OCCCC2C1(Cl)Cl
• InChI: InChI=1S/C7H8Cl2O2/c8-7(9)4-2-1-3-11-5(4)6(7)10/h4-5H,1-3H2
• InChIKey: DFTZRAHFJDVLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one
• IUPAC Traditional name: 7,7-dichloro-2-oxabicyclo[4.2.0]octan-8-one
• Synonyms: 5,5-dichloroperhydrocyclobuta[b]pyran-6-one

Database IDs

• MDL Number: MFCD00118841
• PubChem SID: 162067997
• PubChem CID: 2776700

CALCULATED PROPERTIES

• Acid pKa: 16.42153
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.33281
• LogD (pH = 7.4): 2.33281
• Log P: 2.33281
• Molar Refractivity: 42.434 cm^3
• Polarizability: 16.78026 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true