1,3-dimethyl 4-hydroxy-4-methyl-6-oxo-2-[4-(propan-2-yl)phenyl]cyclohexane-1,3-dicarboxylate

• ChemBase ID: 192293
• Molecular Formular: C20H26O6
• Molecular Mass: 362.41684
• Monoisotopic Mass: 362.17293855
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OC)c1ccc(cc1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC(C(C1c1ccc(cc1)C(C)C)C(=O)OC)(C)O
• InChI: InChI=1S/C20H26O6/c1-11(2)12-6-8-13(9-7-12)15-16(18(22)25-4)14(21)10-20(3,24)17(15)19(23)26-5/h6-9,11,15-17,24H,10H2,1-5H3
• InChIKey: AUDUOJRQQZETPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 4-hydroxy-4-methyl-6-oxo-2-[4-(propan-2-yl)phenyl]cyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 4-hydroxy-2-(4-isopropylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

Database IDs

• PubChem SID: 164248203
• PubChem CID: 3713462

CALCULATED PROPERTIES

• Acid pKa: 12.522339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8422444
• LogD (pH = 7.4): 2.842241
• Log P: 2.608911
• Molar Refractivity: 95.1513 cm^3
• Polarizability: 37.562897 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds