ChemSpider 2D Image | UNII:2Z3E1OF81V | C21H30NO4

UNII:2Z3E1OF81V

  • Molecular FormulaC21H30NO4
  • Average mass360.467 Da
  • Monoisotopic mass360.216949 Da
  • ChemSpider ID21782131
  • Charge - Charge

    defined stereocentres - 6 of 7 defined stereocentres


More details:






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

Butylscopolamine [Wiki]
(1R,2R,4S,5S,7s,9R)-9-Butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan [German] [ACD/IUPAC Name]
(1R,2R,4S,5S,7s,9R)-9-Butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane [ACD/IUPAC Name]
(1R,2R,4S,5S,7s,9R)-9-Butyl-7-{[(2S)-3-hydroxy-2-phénylpropanoyl]oxy}-9-méthyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane [French] [ACD/IUPAC Name]
(1R,2R,4S,5S,7S,9S)-9-Butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, (1R,2R,4S,5S)- [ACD/Index Name]
UNII:2Z3E1OF81V
7182-53-8 [RN]
N-Butylscopolamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.99
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.96
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.96
Polar Surface Area: 59 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site






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