(1R,5S)-bicyclo[3.3.1]nonane-2,6-dione

• ChemBase ID: 81738
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: O=C1[C@H]2C[C@H](CC1)C(=O)CC2
• Canonical SMILES: O=C1CC[C@H]2C[C@H]1CCC2=O
• InChI: InChI=1S/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2
• InChIKey: QWNPVTXLBMSEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-bicyclo[3.3.1]nonane-2,6-dione
• IUPAC Traditional name: (1R,5S)-bicyclo[3.3.1]nonane-2,6-dione
• Synonyms: Bicyclo[3.3.1]nonane-2,6-dione 97%

Database IDs

• CAS Number: 16473-11-3
• MDL Number: MFCD00153926
• PubChem SID: 162068857
• PubChem CID: 6925927

CALCULATED PROPERTIES

• Acid pKa: 19.218576
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3757919
• LogD (pH = 7.4): 1.3757919
• Log P: 1.3757919
• Molar Refractivity: 40.8366 cm^3
• Polarizability: 16.005707 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151°C
• Boiling Point: 180°C/20mm

Safety Information

• Storage Warning: Irritant