(1R,5R)-bicyclo[3.2.1]octan-2-one

• ChemBase ID: 796271
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: [C@@H]12C[C@@H](CCC1=O)CC2
• Canonical SMILES: O=C1CC[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C8H12O/c9-8-4-2-6-1-3-7(8)5-6/h6-7H,1-5H2/t6-,7-/m1/s1
• InChIKey: SXFPXZSENHPCSH-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-bicyclo[3.2.1]octan-2-one
• IUPAC Traditional name: (1R,5R)-bicyclo[3.2.1]octan-2-one
• Synonyms: (1R,5R)-bicyclo[3.2.1]octan-2-one

Database IDs

• CAS Number: 61302-30-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8544737
• LogD (pH = 7.4): 1.8544737
• Log P: 1.8544737
• Molar Refractivity: 35.5683 cm^3
• Polarizability: 14.0777 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%