(1r,5r)-bicyclo[3.3.1]nonane-3,7-dione

• ChemBase ID: 309826
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C1(=O)C[C@H]2CC(=O)C[C@H](C1)C2
• Canonical SMILES: O=C1C[C@@H]2C[C@@H](C1)CC(=O)C2
• InChI: InChI=1S/C9H12O2/c10-8-2-6-1-7(4-8)5-9(11)3-6/h6-7H,1-5H2
• InChIKey: KIKCULSOJJAIEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,5r)-bicyclo[3.3.1]nonane-3,7-dione
• IUPAC Traditional name: (1r,5r)-bicyclo[3.3.1]nonane-3,7-dione
• Synonyms: rac-(1r,5r)-bicyclo[3.3.1]nonane-3,7-dione

Database IDs

• MDL Number: MFCD22575204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8638575
• LogD (pH = 7.4): 0.8638575
• Log P: 0.8638575
• Molar Refractivity: 40.7848 cm^3
• Polarizability: 16.005707 Å^3
• Polar Surface Area: 34.14 Å^2