ChemSpider 2D Image | Diethyl (2S,3R,4S,5R)-2-{[(1S,5R,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.0~1,5~]dec-4-yl]carbonyl}-5-phenyl-3,4-pyrrolidinedicarboxylate | C27H36N2O7S

Diethyl (2S,3R,4S,5R)-2-{[(1S,5R,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]carbonyl}-5-phenyl-3,4-pyrrolidinedicarboxylate

  • Molecular FormulaC27H36N2O7S
  • Average mass532.649 Da
  • Monoisotopic mass532.224304 Da
  • ChemSpider ID24726349

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3R,4S,5R)-2-{[(1S,5R,7R)-10,10-Diméthyl-3,3-dioxydo-3-thia-4-azatricyclo[5.2.1.01,5]déc-4-yl]carbonyl}-5-phényl-3,4-pyrrolidinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,4-Pyrrolidinedicarboxylic acid, 2-phenyl-5-[[(3aS,6R,7aR)-tetrahydro-8,8-dimethyl-2,2-dioxido-3H-3a,6-methano-2,1-benzisothiazol-1(4H)-yl]carbonyl]-, diethyl ester, (2R,3S,4R,5S)- [ACD/Index Name]
Diethyl (2S,3R,4S,5R)-2-{[(1S,5R,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]carbonyl}-5-phenyl-3,4-pyrrolidinedicarboxylate [ACD/IUPAC Name]
Diethyl-(2S,3R,4S,5R)-2-{[(1S,5R,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]carbonyl}-5-phenyl-3,4-pyrrolidindicarboxylat [German] [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: 649.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.8±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 135.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 101.54
ACD/KOC (pH 5.5): 886.09
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.50
ACD/KOC (pH 7.4): 1130.18
Polar Surface Area: 127 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 397.2±5.0 cm3

Click to predict properties on the Chemicalize site


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