ChemSpider 2D Image | (3aR,5R,6R,6aR)-5-(Aminomethyl)-6-({[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl}amino)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylic acid (non-pref erred name) | C17H28N2O9

(3aR,5R,6R,6aR)-5-(Aminomethyl)-6-({[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl}amino)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylic acid (non-pref erred name)

  • Molecular FormulaC17H28N2O9
  • Average mass404.412 Da
  • Monoisotopic mass404.179474 Da
  • ChemSpider ID74044524

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3aR,5R,6R,6aR)-5-(Aminomethyl)-6-({[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl}amino)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(3aR,5R,6R,6aR)-5-(Aminomethyl)-6-({[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl}amino)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylic acid (non-pref erred name) [ACD/IUPAC Name]
Acide (3aR,5R,6R,6aR)-5-(aminométhyl)-6-({[(3aR,5R,6S,6aR)-6-hydroxy-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxol-5-yl]méthyl}amino)-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxole-6-carboxylique (non-p referred name) [French] [ACD/IUPAC 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: 586.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 308.3±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -2.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 278.5±5.0 cm3

Click to predict properties on the Chemicalize site


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