ChemSpider 2D Image | (1R,2S,4R,5S)-6-Acetoxy-1,2,3,4,5-cyclohexanepentayl pentakis(3-methylbutanoate) | C33H54O12

(1R,2S,4R,5S)-6-Acetoxy-1,2,3,4,5-cyclohexanepentayl pentakis(3-methylbutanoate)

  • Molecular FormulaC33H54O12
  • Average mass642.775 Da
  • Monoisotopic mass642.361511 Da
  • ChemSpider ID18298415
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1R,2S,4R,5S)-6-Acetoxy-1,2,3,4,5-cyclohexanepentayl pentakis(3-methylbutanoate) [ACD/IUPAC Name]
(1R,2S,4R,5S)-6-Acetoxy-1,2,3,4,5-cyclohexanpentayl-pentakis(3-methylbutanoat) [German] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1R,2S,4R,5S)-6-(acetyloxy)-1,2,3,4,5-cyclohexanepentayl ester [ACD/Index Name]
Pentakis(3-méthylbutanoate) de (1R,2S,4R,5S)-6-acétoxy-1,2,3,4,5-cyclohexanepentayle [French] [ACD/IUPAC Name]
176093-88-2 [RN]
2-(acetyloxy)-3,4,5,6-tetrakis[(3-methylbutanoyl)oxy]cyclohexyl 3-methylbutanoate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 624.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 252.3±31.5 °C
    Index of Refraction: 1.484
    Molar Refractivity: 163.7±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 0
    #Freely Rotating Bonds: 22
    #Rule of 5 Violations: 3
    ACD/LogP: 9.19
    ACD/LogD (pH 5.5): 7.99
    ACD/BCF (pH 5.5): 694540.69
    ACD/KOC (pH 5.5): 528514.94
    ACD/LogD (pH 7.4): 7.99
    ACD/BCF (pH 7.4): 694540.69
    ACD/KOC (pH 7.4): 528514.94
    Polar Surface Area: 158 Å2
    Polarizability: 64.9±0.5 10-24cm3
    Surface Tension: 41.7±5.0 dyne/cm
    Molar Volume: 571.9±5.0 cm3

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