2,2-dimethyl-3,3-diphenyloxirane

• ChemBase ID: 84879
• Molecular Formular: C16H16O
• Molecular Mass: 224.29764
• Monoisotopic Mass: 224.12011513
• SMILES: O1C(C1(C)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC1(C)OC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H16O/c1-15(2)16(17-15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3
• InChIKey: WYQZQKVQBQLNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3,3-diphenyloxirane
• IUPAC Traditional name: 2,2-dimethyl-3,3-diphenyloxirane
• Synonyms: 2,2-dimethyl-3,3-diphenyloxirane

Database IDs

• MDL Number: MFCD00205667
• PubChem SID: 162071995
• PubChem CID: 2794963

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9439385
• LogD (pH = 7.4): 3.9439385
• Log P: 3.9439385
• Molar Refractivity: 69.0865 cm^3
• Polarizability: 27.296604 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true