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

• ChemBase ID: 191759
• Molecular Formular: C20H27NO6
• Molecular Mass: 377.43148
• Monoisotopic Mass: 377.18383759
• SMILES: C1(C(C(C(=O)OC(C)C)C(=O)CC1(O)C)c1ncccc1)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C1C(=O)CC(C(C1c1ccccn1)C(=O)OC(C)C)(C)O)C
• InChI: InChI=1S/C20H27NO6/c1-11(2)26-18(23)16-14(22)10-20(5,25)17(19(24)27-12(3)4)15(16)13-8-6-7-9-21-13/h6-9,11-12,15-17,25H,10H2,1-5H3
• InChIKey: INSCANUZFOTHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247669
• PubChem CID: 5252897

CALCULATED PROPERTIES

• Acid pKa: 11.209561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.022352
• LogD (pH = 7.4): 2.0556998
• Log P: 1.8228786
• Molar Refractivity: 96.7405 cm^3
• Polarizability: 38.60492 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