8,8-dichloro-4-methyl-3,5-dioxabicyclo[5.1.0]octane

• ChemBase ID: 85211
• Molecular Formular: C7H10Cl2O2
• Molecular Mass: 197.0591
• Monoisotopic Mass: 196.00578492
• SMILES: O1CC2C(C2COC1C)(Cl)Cl
• Canonical SMILES: CC1OCC2C(CO1)C2(Cl)Cl
• InChI: InChI=1S/C7H10Cl2O2/c1-4-10-2-5-6(3-11-4)7(5,8)9/h4-6H,2-3H2,1H3
• InChIKey: JWUFJPDDDZWREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-dichloro-4-methyl-3,5-dioxabicyclo[5.1.0]octane
• IUPAC Traditional name: 8,8-dichloro-4-methyl-3,5-dioxabicyclo[5.1.0]octane
• Synonyms: 6,6-dichloro-3-methylperhydrocyclopropa[e][1,3]dioxepine

Database IDs

• MDL Number: MFCD00546279
• PubChem SID: 162072327
• PubChem CID: 2795224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7492267
• LogD (pH = 7.4): 1.7492267
• Log P: 1.7492267
• Molar Refractivity: 43.3896 cm^3
• Polarizability: 17.372028 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true