ChemSpider 2D Image | (2R,3R,5R,6S)-2,3,4,5,6-Pentakis[(3-pyridinylcarbonyl)oxy]cyclohexyl 2-pyridinecarboxylate | C42H30N6O12

(2R,3R,5R,6S)-2,3,4,5,6-Pentakis[(3-pyridinylcarbonyl)oxy]cyclohexyl 2-pyridinecarboxylate

  • Molecular FormulaC42H30N6O12
  • Average mass810.721 Da
  • Monoisotopic mass810.192200 Da
  • ChemSpider ID32697350

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3R,5R,6S)-2,3,4,5,6-Pentakis[(3-pyridinylcarbonyl)oxy]cyclohexyl 2-pyridinecarboxylate [ACD/IUPAC Name]
(2R,3R,5R,6S)-2,3,4,5,6-Pentakis[(3-pyridinylcarbonyl)oxy]cyclohexyl-2-pyridincarboxylat [German] [ACD/IUPAC Name]
2-Pyridinecarboxylate de (2R,3R,5R,6S)-2,3,4,5,6-pentakis[(3-pyridinylcarbonyl)oxy]cyclohexyle [French] [ACD/IUPAC Name]
2-Pyridinecarboxylic acid, (2R,3R,5R,6S)-2,3,4,5,6-pentakis[(3-pyridinylcarbonyl)oxy]cyclohexyl ester [ACD/Index Name]
6556-11-2 [RN]
inositol hexanicotinate
Myoinositol hexa-3-pyridinecarboxylate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 911.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 132.6±3.0 kJ/mol
    Flash Point: 505.1±34.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 201.6±0.4 cm3
    #H bond acceptors: 18
    #H bond donors: 0
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 3
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3148.89
    ACD/KOC (pH 5.5): 11036.87
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3218.42
    ACD/KOC (pH 7.4): 11280.57
    Polar Surface Area: 235 Å2
    Polarizability: 79.9±0.5 10-24cm3
    Surface Tension: 86.7±5.0 dyne/cm
    Molar Volume: 537.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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