ChemSpider 2D Image | (1R,2R,4S,5S,7r)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-2,3-dihydroxy-2-phenylpropanoate | C17H21NO5

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

  • Molecular FormulaC17H21NO5
  • Average mass319.352 Da
  • Monoisotopic mass319.141968 Da
  • ChemSpider ID57642118

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,4S,5S,7r)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl (2S)-2,3-dihydroxy-2-phenylpropanoate [ACD/IUPAC Name]
(1R,2R,4S,5S,7r)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl-(2S)-2,3-dihydroxyhydratropaat [German] [ACD/IUPAC Name]
(2S)-2,3-Dihydroxy-2-phénylpropanoate de (1R,2R,4S,5S,7r)-9-méthyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-hydroxy-α-(hydroxymethyl)-, (1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (αS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 495.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.2±28.7 °C
Index of Refraction: 1.638
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.16
Polar Surface Area: 83 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 65.2±5.0 dyne/cm
Molar Volume: 228.1±5.0 cm3

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