ChemSpider 2D Image | (1S,2S,3R,4S,5S)-3-(Benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxy-1,2,4-cyclohexanetriyl triacetate | C27H32O9

(1S,2S,3R,4S,5S)-3-(Benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxy-1,2,4-cyclohexanetriyl triacetate

  • Molecular FormulaC27H32O9
  • Average mass500.538 Da
  • Monoisotopic mass500.204620 Da
  • ChemSpider ID8800560

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,3R,4S,5S)-3-(Benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxy-1,2,4-cyclohexanetriyl triacetate [ACD/IUPAC Name]
(1S,2S,3R,4S,5S)-3-(Benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxy-1,2,4-cyclohexantriyl-triacetat [German] [ACD/IUPAC Name]
1,2,4,5-Cyclohexanetetrol, 3-(phenylmethoxy)-1-[(phenylmethoxy)methyl]-, 2,4,5-triacetate, (1S,2S,3R,4S,5S)- [ACD/Index Name]
Triacétate de (1S,2S,3R,4S,5S)-3-(benzyloxy)-5-[(benzyloxy)méthyl]-5-hydroxy-1,2,4-cyclohexanetriyle [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: 573.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 182.5±23.6 °C
Index of Refraction: 1.566
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1190.42
ACD/KOC (pH 5.5): 5535.86
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1190.41
ACD/KOC (pH 7.4): 5535.81
Polar Surface Area: 118 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 396.4±5.0 cm3

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