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

• ChemBase ID: 192489
• Molecular Formular: C25H36O8
• Molecular Mass: 464.54854
• Monoisotopic Mass: 464.24101811
• SMILES: C1(C(C(CC(=O)C1C(=O)OCC(C)C)(O)C)C(=O)OCC(C)C)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)C1C(C(=O)OCC(C)C)C(=O)CC(C1C(=O)OCC(C)C)(C)O
• InChI: InChI=1S/C25H36O8/c1-7-31-19-10-16(8-9-17(19)26)20-21(23(28)32-12-14(2)3)18(27)11-25(6,30)22(20)24(29)33-13-15(4)5/h8-10,14-15,20-22,26,30H,7,11-13H2,1-6H3
• InChIKey: LXGWMJCOSREDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248399
• PubChem CID: 3667545

CALCULATED PROPERTIES

• Acid pKa: 9.923118
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.9813967
• LogD (pH = 7.4): 3.9801214
• Log P: 3.7480795
• Molar Refractivity: 121.6416 cm^3
• Polarizability: 48.151764 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds