ChemSpider 2D Image | 4,5-Dimethyl 1-(2-methyl-2-propanyl) (3bR,4S,4aR,4bR,5S,5aS)-3-{[(4-bromobenzoyl)oxy]methyl}-4,5-diphenyl-3b,4,4a,4b,5,5a-hexahydro-1H-dicyclopropa[e,g]indole-1,4,5-tricarboxylate | C39H36BrNO8

4,5-Dimethyl 1-(2-methyl-2-propanyl) (3bR,4S,4aR,4bR,5S,5aS)-3-{[(4-bromobenzoyl)oxy]methyl}-4,5-diphenyl-3b,4,4a,4b,5,5a-hexahydro-1H-dicyclopropa[e,g]indole-1,4,5-tricarboxylate

  • Molecular FormulaC39H36BrNO8
  • Average mass726.609 Da
  • Monoisotopic mass725.162415 Da
  • ChemSpider ID9709783

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3bR,4S,4aR,4bR,5S,5aS)-3-{[(4-Bromobenzoyl)oxy]méthyl}-4,5-diphényl-3b,4,4a,4b,5,5a-hexahydro-1H-dicyclopropa[e,g]indole-1,4,5-tricarboxylate de 4,5-diméthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1H-Dicycloprop[e,g]indole-1,4,5-tricarboxylic acid, 3-[[(4-bromobenzoyl)oxy]methyl]-3b,4,4a,4b,5,5a-hexahydro-4,5-diphenyl-, 1-(1,1-dimethylethyl) 4,5-dimethyl ester, (3bR,4S,4aR,4bR,5S,5aS)- [ACD/Index Name]
4,5-Dimethyl 1-(2-methyl-2-propanyl) (3bR,4S,4aR,4bR,5S,5aS)-3-{[(4-bromobenzoyl)oxy]methyl}-4,5-diphenyl-3b,4,4a,4b,5,5a-hexahydro-1H-dicyclopropa[e,g]indole-1,4,5-tricarboxylate [ACD/IUPAC Name]
4,5-Dimethyl-1-(2-methyl-2-propanyl)-(3bR,4S,4aR,4bR,5S,5aS)-3-{[(4-brombenzoyl)oxy]methyl}-4,5-diphenyl-3b,4,4a,4b,5,5a-hexahydro-1H-dicyclopropa[e,g]indol-1,4,5-tricarboxylat [German] [ACD/IUPAC 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: 743.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 403.6±35.7 °C
Index of Refraction: 1.649
Molar Refractivity: 185.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 8.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 707427.38
ACD/LogD (pH 7.4): 8.22
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 707427.38
Polar Surface Area: 110 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 509.5±7.0 cm3

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