1,3-diethyl 4-hydroxy-4-methyl-6-oxo-2-[4-(propan-2-yl)phenyl]cyclohexane-1,3-dicarboxylate

• ChemBase ID: 191838
• Molecular Formular: C22H30O6
• Molecular Mass: 390.47
• Monoisotopic Mass: 390.20423868
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC)c1ccc(cc1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C1c1ccc(cc1)C(C)C)C(=O)OCC)(C)O
• InChI: InChI=1S/C22H30O6/c1-6-27-20(24)18-16(23)12-22(5,26)19(21(25)28-7-2)17(18)15-10-8-14(9-11-15)13(3)4/h8-11,13,17-19,26H,6-7,12H2,1-5H3
• InChIKey: HFTTWJOZPDZNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 4-hydroxy-4-methyl-6-oxo-2-[4-(propan-2-yl)phenyl]cyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 4-hydroxy-2-(4-isopropylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

Database IDs

• PubChem SID: 164247748
• PubChem CID: 3478985

CALCULATED PROPERTIES

• Acid pKa: 12.273718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5558603
• LogD (pH = 7.4): 3.5558546
• Log P: 3.322527
• Molar Refractivity: 104.6485 cm^3
• Polarizability: 41.23277 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds