ChemSpider 2D Image | [(1S,2R,5R,6S)-5,6-Diacetoxy-2-(benzoyloxy)-1-hydroxy-3-cyclohexen-1-yl]methyl benzoate | C25H24O9

[(1S,2R,5R,6S)-5,6-Diacetoxy-2-(benzoyloxy)-1-hydroxy-3-cyclohexen-1-yl]methyl benzoate

  • Molecular FormulaC25H24O9
  • Average mass468.453 Da
  • Monoisotopic mass468.142029 Da
  • ChemSpider ID76791089

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(1S,2R,5R,6S)-5,6-Diacetoxy-2-(benzoyloxy)-1-hydroxy-3-cyclohexen-1-yl]methyl benzoate [ACD/IUPAC Name]
[(1S,2R,5R,6S)-5,6-Diacetoxy-2-(benzoyloxy)-1-hydroxy-3-cyclohexen-1-yl]methyl-benzoat [German] [ACD/IUPAC Name]
5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 3,4-diacetate 1-benzoate, (1R,2S,3S,4R)- [ACD/Index Name]
Benzoate de [(1S,2R,5R,6S)-5,6-diacétoxy-2-(benzoyloxy)-1-hydroxy-3-cyclohexén-1-yl]méthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 206.0±25.0 °C
Index of Refraction: 1.597
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 550.92
ACD/KOC (pH 5.5): 3189.15
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 550.89
ACD/KOC (pH 7.4): 3188.97
Polar Surface Area: 125 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 347.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement