1,3,5,7-tetramethyl (1R,5R)-2,6-dioxobicyclo[3.3.1]nonane-1,3,5,7-tetracarboxylate

• ChemBase ID: 183254
• Molecular Formular: C17H20O10
• Molecular Mass: 384.3347
• Monoisotopic Mass: 384.10564684
• SMILES: [C@]12(C(=O)C(C[C@](C(=O)C(C2)C(=O)OC)(C1)C(=O)OC)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@]12CC(C(=O)OC)C(=O)[C@](C1)(CC(C2=O)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C17H20O10/c1-24-12(20)8-5-16(14(22)26-3)7-17(10(8)18,15(23)27-4)6-9(11(16)19)13(21)25-2/h8-9H,5-7H2,1-4H3/t8?,9?,16-,17-/m1/s1
• InChIKey: JSXRWQPMFIVIQA-LCYRXZAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7-tetramethyl (1R,5R)-2,6-dioxobicyclo[3.3.1]nonane-1,3,5,7-tetracarboxylate
• IUPAC Traditional name: 1,3,5,7-tetramethyl (1R,5R)-2,6-dioxobicyclo[3.3.1]nonane-1,3,5,7-tetracarboxylate

Database IDs

• PubChem SID: 164239164
• PubChem CID: 16395651

CALCULATED PROPERTIES

• Acid pKa: 9.773048
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.15745
• LogD (pH = 7.4): 1.1556512
• Log P: 0.9241396
• Molar Refractivity: 84.9328 cm^3
• Polarizability: 34.166443 Å^3
• Polar Surface Area: 139.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds