ChemSpider 2D Image | (3S,6S)-8-Methyl-3-(2-phenylacetoxy)-8-azabicyclo[3.2.1]oct-6-yl (2E)-3-(3,4,5-trimethoxyphenyl)acrylate | C28H33NO7

(3S,6S)-8-Methyl-3-(2-phenylacetoxy)-8-azabicyclo[3.2.1]oct-6-yl (2E)-3-(3,4,5-trimethoxyphenyl)acrylate

  • Molecular FormulaC28H33NO7
  • Average mass495.564 Da
  • Monoisotopic mass495.225708 Da
  • ChemSpider ID24701873

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2E)-3-(3,4,5-Triméthoxyphényl)acrylate de (3S,6S)-8-méthyl-3-(2-phénylacétoxy)-8-azabicyclo[3.2.1]oct-6-yle [French] [ACD/IUPAC Name]
(3S,6S)-8-Methyl-3-(2-phenylacetoxy)-8-azabicyclo[3.2.1]oct-6-yl (2E)-3-(3,4,5-trimethoxyphenyl)acrylate [ACD/IUPAC Name]
(3S,6S)-8-Methyl-3-(2-phenylacetoxy)-8-azabicyclo[3.2.1]oct-6-yl-(2E)-3-(3,4,5-trimethoxyphenyl)acrylat [German] [ACD/IUPAC Name]
Benzeneacetic acid, (3S,6S)-8-methyl-6-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]oxy]-8-azabicyclo[3.2.1]oct-3-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485486/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 611.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.4±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 2.70
ACD/KOC (pH 5.5): 16.20
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 133.96
ACD/KOC (pH 7.4): 804.59
Polar Surface Area: 84 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 397.5±5.0 cm3

Click to predict properties on the Chemicalize site


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