ChemSpider 2D Image | (1R,2S,3r,4R,5S,6s)-6-{[2-(1-Octyl-1H-1,2,3-triazol-4-yl)ethyl]amino}-1,2,3,4,5-cyclohexanepentol | C18H34N4O5

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

  • Molecular FormulaC18H34N4O5
  • Average mass386.486 Da
  • Monoisotopic mass386.252930 Da
  • ChemSpider ID24663554

  • 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-{[2-(1-Octyl-1H-1,2,3-triazol-4-yl)ethyl]amino}-1,2,3,4,5-cyclohexanepentol [ACD/IUPAC Name]
(1R,2S,3r,4R,5S,6s)-6-{[2-(1-Octyl-1H-1,2,3-triazol-4-yl)éthyl]amino}-1,2,3,4,5-cyclohexanepentol [French] [ACD/IUPAC Name]
(1R,2S,3r,4R,5S,6s)-6-{[2-(1-Octyl-1H-1,2,3-triazol-4-yl)ethyl]amino}-1,2,3,4,5-cyclohexanpentol [German] [ACD/IUPAC Name]
1,2,3,4,5-Cyclohexanepentol, 6-[[2-(1-octyl-1H-1,2,3-triazol-4-yl)ethyl]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: 566.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 296.2±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 97.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 30.31
Polar Surface Area: 144 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 275.7±7.0 cm3

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