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

• ChemBase ID: 192694
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC)c1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C1c1cccnc1)C(=O)OCC)(C)O
• InChI: InChI=1S/C18H23NO6/c1-4-24-16(21)14-12(20)9-18(3,23)15(17(22)25-5-2)13(14)11-7-6-8-19-10-11/h6-8,10,13-15,23H,4-5,9H2,1-3H3
• InChIKey: OZEKMLJYTCPRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248604
• PubChem CID: 2952660

CALCULATED PROPERTIES

• Acid pKa: 11.628783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.008
• LogD (pH = 7.4): 1.0919398
• Log P: 0.8598454
• Molar Refractivity: 88.3008 cm^3
• Polarizability: 34.94289 Å^3
• Polar Surface Area: 102.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds