3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid

• ChemBase ID: 182657
• Molecular Formular: C15H16O10
• Molecular Mass: 356.28154
• Monoisotopic Mass: 356.07434671
• SMILES: C12(C(=O)C(CC(C(=O)C(C2)C(=O)OC)(C1)C(=O)O)C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)C1CC2(CC(C1=O)(CC(C2=O)C(=O)OC)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H16O10/c1-24-10(18)6-3-14(12(20)21)5-15(8(6)16,13(22)23)4-7(9(14)17)11(19)25-2/h6-7H,3-5H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: DKSRMIFOBMGLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
• IUPAC Traditional name: 3,7-bis(methoxycarbonyl)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid

Database IDs

• PubChem SID: 164238567
• PubChem CID: 273889

CALCULATED PROPERTIES

• Acid pKa: 3.1968806
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.0599494
• LogD (pH = 7.4): -5.8536105
• Log P: 0.6323515
• Molar Refractivity: 75.3946 cm^3
• Polarizability: 30.103384 Å^3
• Polar Surface Area: 161.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds