ChemSpider 2D Image | (-)-Scopolamine | C17H21NO4

(-)-Scopolamine

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID23337910

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(-)-Scopolamine
(1S,2S,5S,7S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate [ACD/IUPAC Name]
(1S,2S,5S,7S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl-(2S)tropaat [German] [ACD/IUPAC Name]
(2S)-3-Hydroxy-2-phénylpropanoate de (1S,2S,5S,7S)-9-méthyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yle [French] [ACD/IUPAC Name]
138-12-5 [RN]
Benzeneacetic acid, α-(hydroxymethyl)-, (1S,2S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (αS)- [ACD/Index Name]
(1S,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate
(1S,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
(1S,2S,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
51-34-3 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 460.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 232.2±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 80.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.54
    Polar Surface Area: 62 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 56.4±5.0 dyne/cm
    Molar Volume: 231.0±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement