ChemSpider 2D Image | UNII:7WSK03KXXW | C28H38NO4

UNII:7WSK03KXXW

  • Molecular FormulaC28H38NO4
  • Average mass452.605 Da
  • Monoisotopic mass452.279541 Da
  • ChemSpider ID32698380

  • Charge - Charge

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3-endo)-8-(4-Butoxybenzyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(3-endo)-8-(4-Butoxybenzyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octane [ACD/IUPAC Name]
(3-endo)-8-(4-Butoxybenzyl)-3-{[(2S)-3-hydroxy-2-phénylpropanoyl]oxy}-8-méthyl-8-azoniabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
8-Azoniabicyclo[3.2.1]octane, 8-[(4-butoxyphenyl)methyl]-3-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-8-methyl-, (3-endo) [ACD/Index Name]
UNII:7WSK03KXXW
107080-63-7 [RN]
BUTROPIUM
  • Miscellaneous

    • Chemical Class:

      A carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (3-endo)-8-(4-butoxybenzyl)-3-hydroxy-8-methyl-8-azoni abicyclo[3.2.1]octane. Its bromide salt is used as an antispasmodic drug. ChEBI CHEBI:145697

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

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: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.81
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.81
Polar Surface Area: 56 Å2
Polarizability:
Surface Tension:
Molar Volume:

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