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

• ChemBase ID: 199631
• Molecular Formular: C19H22O8
• Molecular Mass: 378.37318
• Monoisotopic Mass: 378.13146766
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OC)c1ccc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC(C(C1c1ccc(cc1)C(=O)OC)C(=O)OC)(C)O
• InChI: InChI=1S/C19H22O8/c1-19(24)9-12(20)14(17(22)26-3)13(15(19)18(23)27-4)10-5-7-11(8-6-10)16(21)25-2/h5-8,13-15,24H,9H2,1-4H3
• InChIKey: YYAVVEHWOUBCRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255541
• PubChem CID: 3815234

CALCULATED PROPERTIES

• Acid pKa: 11.976094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6007121
• LogD (pH = 7.4): 1.6007007
• Log P: 1.3673788
• Molar Refractivity: 92.9858 cm^3
• Polarizability: 36.635414 Å^3
• Polar Surface Area: 116.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds