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

• ChemBase ID: 192557
• Molecular Formular: C22H30O7
• Molecular Mass: 406.4694
• Monoisotopic Mass: 406.1991533
• SMILES: C1(C(C(C(=O)OC(C)C)C(=O)CC1(O)C)c1cc(OC)ccc1)C(=O)OC(C)C
• Canonical SMILES: COc1cccc(c1)C1C(C(=O)OC(C)C)C(=O)CC(C1C(=O)OC(C)C)(C)O
• InChI: InChI=1S/C22H30O7/c1-12(2)28-20(24)18-16(23)11-22(5,26)19(21(25)29-13(3)4)17(18)14-8-7-9-15(10-14)27-6/h7-10,12-13,17-19,26H,11H2,1-6H3
• InChIKey: WDGWHTOEYOJRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248467
• PubChem CID: 4422280

CALCULATED PROPERTIES

• Acid pKa: 11.783599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9863298
• LogD (pH = 7.4): 2.9863122
• Log P: 2.7529967
• Molar Refractivity: 105.7585 cm^3
• Polarizability: 42.012653 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds