ChemSpider 2D Image | [(3R,4S,5S,6R)-5-(Benzoyloxy)-4,6-dihydroxy-3-(stearoyloxy)-1-cyclohexen-1-yl]methyl benzoate | C39H54O8

[(3R,4S,5S,6R)-5-(Benzoyloxy)-4,6-dihydroxy-3-(stearoyloxy)-1-cyclohexen-1-yl]methyl benzoate

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID76783304

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(3R,4S,5S,6R)-5-(Benzoyloxy)-4,6-dihydroxy-3-(stearoyloxy)-1-cyclohexen-1-yl]methyl benzoate [ACD/IUPAC Name]
[(3R,4S,5S,6R)-5-(Benzoyloxy)-4,6-dihydroxy-3-(stearoyloxy)-1-cyclohexen-1-yl]methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de [(3R,4S,5S,6R)-5-(benzoyloxy)-4,6-dihydroxy-3-(stearoyloxy)-1-cyclohexén-1-yl]méthyle [French] [ACD/IUPAC Name]
Octadecanoic acid, (1R,4R,5S,6S)-5-(benzoyloxy)-3-[(benzoyloxy)methyl]-4,6-dihydroxy-2-cyclohexen-1-yl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 760.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 225.7±26.4 °C
Index of Refraction: 1.558
Molar Refractivity: 182.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 2
ACD/LogP: 12.13
ACD/LogD (pH 5.5): 11.19
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.19
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 119 Å2
Polarizability: 72.4±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 567.1±5.0 cm3

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