(4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

• ChemBase ID: 119507
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C12(C(=O)C(=O)[C@H](C1(C)C)CC2)C
• Canonical SMILES: O=C1C(=O)C2(C([C@@H]1CC2)(C)C)C
• InChI: InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10?/m1/s1
• InChIKey: VNQXSTWCDUXYEZ-ZMMDDIOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
• IUPAC Traditional name: (4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
• Synonyms: (4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

Database IDs

• PubChem SID: 162107633
• PubChem CID: 16394574

CALCULATED PROPERTIES

• Acid pKa: 17.887276
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6536038
• LogD (pH = 7.4): 2.6536038
• Log P: 2.6536038
• Molar Refractivity: 45.2629 cm^3
• Polarizability: 17.841835 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds