ChemSpider 2D Image | 3-(3-Ethoxy-3-oxopropyl)-4-methyl-2-oxo-2H-chromen-7-yl trans-4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylate | C28H37NO8

3-(3-Ethoxy-3-oxopropyl)-4-methyl-2-oxo-2H-chromen-7-yl trans-4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylate

  • Molecular FormulaC28H37NO8
  • Average mass515.595 Da
  • Monoisotopic mass515.251892 Da
  • ChemSpider ID21531928

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-1-Benzopyran-3-propanoic acid, 7-[[[trans-4-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]cyclohexyl]carbonyl]oxy]-4-methyl-2-oxo-, ethyl ester [ACD/Index Name]
3-(3-Ethoxy-3-oxopropyl)-4-methyl-2-oxo-2H-chromen-7-yl trans-4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylate [ACD/IUPAC Name]
3-(3-Ethoxy-3-oxopropyl)-4-methyl-2-oxo-2H-chromen-7-yl-trans-4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]cyclohexancarboxylat [German] [ACD/IUPAC Name]
trans-4-[({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)méthyl]cyclohexanecarboxylate de 3-(3-éthoxy-3-oxopropyl)-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
1212308-07-0 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 654.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.8±31.5 °C
    Index of Refraction: 1.526
    Molar Refractivity: 134.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9638.89
    ACD/KOC (pH 5.5): 24737.53
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9638.86
    ACD/KOC (pH 7.4): 24737.45
    Polar Surface Area: 117 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 439.8±3.0 cm3

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