1,3-bis(2-methylpropyl) 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate

• ChemBase ID: 192179
• Molecular Formular: C22H31NO6
• Molecular Mass: 405.48464
• Monoisotopic Mass: 405.21513772
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC(C)C)c1cnccc1)C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)C1C(=O)CC(C(C1c1cccnc1)C(=O)OCC(C)C)(C)O)C
• InChI: InChI=1S/C22H31NO6/c1-13(2)11-28-20(25)18-16(24)9-22(5,27)19(21(26)29-12-14(3)4)17(18)15-7-6-8-23-10-15/h6-8,10,13-14,17-19,27H,9,11-12H2,1-5H3
• InChIKey: LMKUOKKDOOIZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-methylpropyl) 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-bis(2-methylpropyl) 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate

Database IDs

• PubChem SID: 164248089
• PubChem CID: 3237578

CALCULATED PROPERTIES

• Acid pKa: 11.628781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7829905
• LogD (pH = 7.4): 2.8669302
• Log P: 2.6348357
• Molar Refractivity: 106.292 cm^3
• Polarizability: 42.270576 Å^3
• Polar Surface Area: 102.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds