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

• ChemBase ID: 191357
• Molecular Formular: C16H19NO6
• Molecular Mass: 321.32516
• Monoisotopic Mass: 321.12123733
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OC)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC(C(C1c1cccnc1)C(=O)OC)(C)O
• InChI: InChI=1S/C16H19NO6/c1-16(21)7-10(18)12(14(19)22-2)11(13(16)15(20)23-3)9-5-4-6-17-8-9/h4-6,8,11-13,21H,7H2,1-3H3
• InChIKey: AIIYGGXNHFQOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247267
• PubChem CID: 3667543

CALCULATED PROPERTIES

• Acid pKa: 11.822488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29438427
• LogD (pH = 7.4): 0.37833318
• Log P: 0.14622948
• Molar Refractivity: 78.8036 cm^3
• Polarizability: 31.287586 Å^3
• Polar Surface Area: 102.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds