ChemSpider 2D Image | (1R,2R,4S,5S,7s)-9-(~2~H_3_)Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate | C17H18D3NO4

(1R,2R,4S,5S,7s)-9-(2H3)Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate

  • Molecular FormulaC17H18D3NO4
  • Average mass306.371 Da
  • Monoisotopic mass306.165894 Da
  • ChemSpider ID107450199

  • defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,2R,4S,5S,7s)-9-(2H3)Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate [ACD/IUPAC Name]
(1R,2R,4S,5S,7s)-9-(2H3)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 (1R,2R,4S,5S,7s)-9-(2H3)méthyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-(hydroxymethyl)-, (1R,2R,4S,5S)-9-(methyl-d3)-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (αS)- [ACD/Index Name]
1202355-16-5 [RN]

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

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