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

• ChemBase ID: 191671
• Molecular Formular: C23H32O7
• Molecular Mass: 420.49598
• Monoisotopic Mass: 420.21480336
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC(C)C)c1ccc(cc1)O)C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)C1C(=O)CC(C(C1c1ccc(cc1)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)15-6-8-16(24)9-7-15/h6-9,13-14,18-20,24,28H,10-12H2,1-5H3
• InChIKey: FVYWGRKLKFZUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247581
• PubChem CID: 3726341

CALCULATED PROPERTIES

• Acid pKa: 9.499365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.782233
• LogD (pH = 7.4): 3.778855
• Log P: 3.548943
• Molar Refractivity: 110.4298 cm^3
• Polarizability: 43.77678 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