ChemSpider 2D Image | (1R,2S,3r,4R,5S,6s)-6-[({1-[5-(Benzyloxy)pentyl]-1H-1,2,3-triazol-4-yl}methyl)amino]-1,2,3,4,5-cyclohexanepentol | C21H32N4O6

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

  • Molecular FormulaC21H32N4O6
  • Average mass436.502 Da
  • Monoisotopic mass436.232178 Da
  • ChemSpider ID26335616

  • 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-[5-(Benzyloxy)pentyl]-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-[5-(Benzyloxy)pentyl]-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-[5-(Benzyloxy)pentyl]-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-[5-(phenylmethoxy)pentyl]-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: 1.4±0.1 g/cm3
Boiling Point: 628.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 333.6±34.3 °C
Index of Refraction: 1.650
Molar Refractivity: 110.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.97
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.69
Polar Surface Area: 153 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 302.7±7.0 cm3

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