1,3-dimethyl (4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase ID: 181386
• Molecular Formular: C19H24O8
• Molecular Mass: 380.38906
• Monoisotopic Mass: 380.14711773
• SMILES: C1(C([C@@](CC(=O)C1C(=O)OC)(O)C)C(=O)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)C1C(=O)C[C@@](C(C1c1ccc(c(c1)OC)OC)C(=O)OC)(C)O
• InChI: InChI=1S/C19H24O8/c1-19(23)9-11(20)15(17(21)26-4)14(16(19)18(22)27-5)10-6-7-12(24-2)13(8-10)25-3/h6-8,14-16,23H,9H2,1-5H3/t14?,15?,16?,19-/m1/s1
• InChIKey: NXIUIOFJKMTCKN-ZEPBGEJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl (4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl (4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

Database IDs

• PubChem SID: 164237296
• PubChem CID: 16395193

CALCULATED PROPERTIES

• Acid pKa: 12.106054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2818925
• LogD (pH = 7.4): 1.2818842
• Log P: 1.0485593
• Molar Refractivity: 93.8869 cm^3
• Polarizability: 37.240486 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds