1,3-bis(2-methylpropyl) 4-hydroxy-2-(3-hydroxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase ID: 191828
• Molecular Formular: C23H32O7
• Molecular Mass: 420.49598
• Monoisotopic Mass: 420.21480336
• SMILES: C1(C(C(CC(=O)C1C(=O)OCC(C)C)(O)C)C(=O)OCC(C)C)c1cc(O)ccc1
• Canonical SMILES: CC(COC(=O)C1C(=O)CC(C(C1c1cccc(c1)O)C(=O)OCC(C)C)(C)O)C
• InChI: InChI=1S/C23H32O7/c1-13(2)11-29-21(26)19-17(25)10-23(5,28)20(22(27)30-12-14(3)4)18(19)15-7-6-8-16(24)9-15/h6-9,13-14,18-20,24,28H,10-12H2,1-5H3
• InChIKey: ILBYLONDTKJWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-methylpropyl) 4-hydroxy-2-(3-hydroxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-bis(2-methylpropyl) 4-hydroxy-2-(3-hydroxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

Database IDs

• PubChem SID: 164247738
• PubChem CID: 3825811

CALCULATED PROPERTIES

• Acid pKa: 9.447393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7822275
• LogD (pH = 7.4): 3.7784224
• Log P: 3.548943
• Molar Refractivity: 110.4298 cm^3
• Polarizability: 43.776806 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds