3,7-dimethyl 2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate

• ChemBase ID: 183723
• Molecular Formular: C13H16O6
• Molecular Mass: 268.26254
• Monoisotopic Mass: 268.09468823
• SMILES: C1(C(=O)C2CC(C(=O)C(C1)C2)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1CC2CC(C1=O)CC(C2=O)C(=O)OC
• InChI: InChI=1S/C13H16O6/c1-18-12(16)8-4-6-3-7(10(8)14)5-9(11(6)15)13(17)19-2/h6-9H,3-5H2,1-2H3
• InChIKey: NVJWINZXUQDIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl 2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
• IUPAC Traditional name: 3,7-dimethyl 2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate

Database IDs

• PubChem SID: 164239633
• PubChem CID: 3248860

CALCULATED PROPERTIES

• Acid pKa: 9.228933
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.603524
• LogD (pH = 7.4): 1.597257
• Log P: 1.1369377
• Molar Refractivity: 62.9582 cm^3
• Polarizability: 25.058882 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds