ChemSpider 2D Image | [4-(Benzoyloxy)-3-methoxyphenyl](cyano)methyl (1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl succinate | C35H39NO11

[4-(Benzoyloxy)-3-methoxyphenyl](cyano)methyl (1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl succinate

  • Molecular FormulaC35H39NO11
  • Average mass649.684 Da
  • Monoisotopic mass649.252319 Da
  • ChemSpider ID9083682

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

[4-(Benzoyloxy)-3-methoxyphenyl](cyan)methyl-(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl-succinat [German] [ACD/IUPAC Name]
[4-(Benzoyloxy)-3-methoxyphenyl](cyano)methyl (1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl succinate [ACD/IUPAC Name]
Butanedioic acid, [4-(benzoyloxy)-3-methoxyphenyl]cyanomethyl (3S,6R,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl ester [ACD/Index Name]
Succinate de [4-(benzoyloxy)-3-méthoxyphényl](cyano)méthyle et de (1S,5R,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 754.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 312.7±23.1 °C
Index of Refraction: 1.593
Molar Refractivity: 163.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7398.18
ACD/KOC (pH 5.5): 20469.65
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7398.18
ACD/KOC (pH 7.4): 20469.65
Polar Surface Area: 149 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 483.7±5.0 cm3

Click to predict properties on the Chemicalize site


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