1,3-bis(2-methylpropyl) 4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase ID: 191862
• Molecular Formular: C25H34O8
• Molecular Mass: 462.53266
• Monoisotopic Mass: 462.22536805
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC(C)C)c1ccc(C(=O)OC)cc1)C(=O)OCC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C(C(=O)OCC(C)C)C(=O)CC(C1C(=O)OCC(C)C)(C)O
• InChI: InChI=1S/C25H34O8/c1-14(2)12-32-23(28)20-18(26)11-25(5,30)21(24(29)33-13-15(3)4)19(20)16-7-9-17(10-8-16)22(27)31-6/h7-10,14-15,19-21,30H,11-13H2,1-6H3
• InChIKey: KCYAMSVWSIIKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247772
• PubChem CID: 4209063

CALCULATED PROPERTIES

• Acid pKa: 11.799248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0893183
• LogD (pH = 7.4): 4.0893016
• Log P: 3.8559852
• Molar Refractivity: 120.4742 cm^3
• Polarizability: 47.61094 Å^3
• Polar Surface Area: 116.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds