ChemSpider 2D Image | (1R,2S,3r,4R,5S,6s)-6-({[1-(7-Hydroxyheptyl)-1H-1,2,3-triazol-4-yl]methyl}amino)-1,2,3,4,5-cyclohexanepentol | C16H30N4O6

(1R,2S,3r,4R,5S,6s)-6-({[1-(7-Hydroxyheptyl)-1H-1,2,3-triazol-4-yl]methyl}amino)-1,2,3,4,5-cyclohexanepentol

  • Molecular FormulaC16H30N4O6
  • Average mass374.433 Da
  • Monoisotopic mass374.216522 Da
  • ChemSpider ID26345090

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S,3r,4R,5S,6s)-6-({[1-(7-Hydroxyheptyl)-1H-1,2,3-triazol-4-yl]methyl}amino)-1,2,3,4,5-cyclohexanepentol [ACD/IUPAC Name]
(1R,2S,3r,4R,5S,6s)-6-({[1-(7-Hydroxyheptyl)-1H-1,2,3-triazol-4-yl]méthyl}amino)-1,2,3,4,5-cyclohexanepentol [French] [ACD/IUPAC Name]
(1R,2S,3r,4R,5S,6s)-6-({[1-(7-Hydroxyheptyl)-1H-1,2,3-triazol-4-yl]methyl}amino)-1,2,3,4,5-cyclohexanpentol [German] [ACD/IUPAC Name]
1,2,3,4,5-Cyclohexanepentol, 6-[[[1-(7-hydroxyheptyl)-1H-1,2,3-triazol-4-yl]methyl]amino]-, (1α,2β,3α,4β,5α,6β)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 591.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.5±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 89.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -2.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.81
Polar Surface Area: 164 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 66.4±7.0 dyne/cm
Molar Volume: 241.7±7.0 cm3

Click to predict properties on the Chemicalize site


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