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

• ChemBase ID: 192373
• Molecular Formular: C21H28O7
• Molecular Mass: 392.44282
• Monoisotopic Mass: 392.18350324
• SMILES: C1(C(C(C(=O)OC(C)C)C(=O)CC1(O)C)c1cc(O)ccc1)C(=O)OC(C)C
• Canonical SMILES: Oc1cccc(c1)C1C(C(=O)OC(C)C)C(=O)CC(C1C(=O)OC(C)C)(C)O
• InChI: InChI=1S/C21H28O7/c1-11(2)27-19(24)17-15(23)10-21(5,26)18(20(25)28-12(3)4)16(17)13-7-6-8-14(22)9-13/h6-9,11-12,16-18,22,26H,10H2,1-5H3
• InChIKey: CAFOTFFMGDOWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248283
• PubChem CID: 3244322

CALCULATED PROPERTIES

• Acid pKa: 9.446691
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.840387
• LogD (pH = 7.4): 2.8365757
• Log P: 2.6071026
• Molar Refractivity: 101.2762 cm^3
• Polarizability: 40.1108 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds