7-methyl-4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 181377
• Molecular Formular: C13H14O2
• Molecular Mass: 202.24906
• Monoisotopic Mass: 202.09937969
• SMILES: C1(=O)C2(C(C(O1)CC2)C)c1ccccc1
• Canonical SMILES: CC1C2CCC1(C(=O)O2)c1ccccc1
• InChI: InChI=1S/C13H14O2/c1-9-11-7-8-13(9,12(14)15-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
• InChIKey: LNMNSKLQCMUAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: 7-methyl-4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one

Database IDs

• PubChem SID: 164237287
• PubChem CID: 3716843

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7781315
• LogD (pH = 7.4): 2.7781315
• Log P: 2.7781315
• Molar Refractivity: 56.4898 cm^3
• Polarizability: 22.521244 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds