1,3-bis(propan-2-yl) 4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase ID: 191642
• Molecular Formular: C23H30O8
• Molecular Mass: 434.4795
• Monoisotopic Mass: 434.19406792
• SMILES: C1(C(C(C(=O)OC(C)C)C(=O)CC1(O)C)c1ccc(C(=O)OC)cc1)C(=O)OC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C(C(=O)OC(C)C)C(=O)CC(C1C(=O)OC(C)C)(C)O
• InChI: InChI=1S/C23H30O8/c1-12(2)30-21(26)18-16(24)11-23(5,28)19(22(27)31-13(3)4)17(18)14-7-9-15(10-8-14)20(25)29-6/h7-10,12-13,17-19,28H,11H2,1-6H3
• InChIKey: CZCYWGTVNNUEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247552
• PubChem CID: 4527695

CALCULATED PROPERTIES

• Acid pKa: 11.607952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1474779
• LogD (pH = 7.4): 3.1474514
• Log P: 2.9141448
• Molar Refractivity: 111.3206 cm^3
• Polarizability: 43.947525 Å^3
• Polar Surface Area: 116.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds