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

• ChemBase ID: 192643
• Molecular Formular: C24H34O8
• Molecular Mass: 450.52196
• Monoisotopic Mass: 450.22536805
• SMILES: C1(C(C(CC(=O)C1C(=O)OCC(C)C)(O)C)C(=O)OCC(C)C)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1C(C(=O)OCC(C)C)C(=O)CC(C1C(=O)OCC(C)C)(C)O
• InChI: InChI=1S/C24H34O8/c1-13(2)11-31-22(27)20-17(26)10-24(5,29)21(23(28)32-12-14(3)4)19(20)15-7-8-16(25)18(9-15)30-6/h7-9,13-14,19-21,25,29H,10-12H2,1-6H3
• InChIKey: FJZKABHJGTZDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248553
• PubChem CID: 4267285

CALCULATED PROPERTIES

• Acid pKa: 9.936077
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6245892
• LogD (pH = 7.4): 3.6233513
• Log P: 3.3912716
• Molar Refractivity: 116.893 cm^3
• Polarizability: 46.319195 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds