ChemSpider 2D Image | (1r,4r,5r,7r,8r)-2-Benzyl-5-Hydroxymethyl-2-Aza-Bicyclo[2.2.2]octane-4,7,8-Triol | C15H21NO4

(1r,4r,5r,7r,8r)-2-Benzyl-5-Hydroxymethyl-2-Aza-Bicyclo[2.2.2]octane-4,7,8-Triol

  • Molecular FormulaC15H21NO4
  • Average mass279.332 Da
  • Monoisotopic mass279.147064 Da
  • ChemSpider ID21169120

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1r,4r,5r,7r,8r)-2-Benzyl-5-Hydroxymethyl-2-Aza-Bicyclo[2.2.2]octane-4,7,8-Triol
(1R,4S,5R,6R,8R)-2-Benzyl-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octan-4,5,6-triol [German] [ACD/IUPAC Name]
(1R,4S,5R,6R,8R)-2-Benzyl-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol [ACD/IUPAC Name]
(1R,4S,5R,6R,8R)-2-Benzyl-8-(hydroxyméthyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol [French] [ACD/IUPAC Name]
2-Azabicyclo[2.2.2]octane-4,5,6-triol, 8-(hydroxymethyl)-2-(phenylmethyl)-, (1R,4S,5R,6R,8R)- [ACD/Index Name]
(1R,4R,5R,7R,8R)-2-Benzyl-5-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,7,8-triol
(1R,4R,5R,7R,8R)-2-Benzyl-5-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,7,8-triol, 4a
VBZ

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

nchembio.81-comp4a [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 505.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 293.7±28.8 °C
Index of Refraction: 1.676
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.24
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.39
Polar Surface Area: 84 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 79.9±3.0 dyne/cm
Molar Volume: 196.6±3.0 cm3

Click to predict properties on the Chemicalize site


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