ChemSpider 2D Image | (5S,8aS,11R,11aS)-3-Bromo-5-sec-butyl-11-isopropyl-2,8a-dimethyl-8,8a,9,10,11,11a-hexahydro-4-oxa-6-azanaphtho[1,8-ef]azulen-7(5H)-one | C24H32BrNO2

(5S,8aS,11R,11aS)-3-Bromo-5-sec-butyl-11-isopropyl-2,8a-dimethyl-8,8a,9,10,11,11a-hexahydro-4-oxa-6-azanaphtho[1,8-ef]azulen-7(5H)-one

  • Molecular FormulaC24H32BrNO2
  • Average mass446.420 Da
  • Monoisotopic mass445.161621 Da
  • ChemSpider ID35516689

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(5S,8aS,11R,11aS)-3-Brom-5-sec-butyl-11-isopropyl-2,8a-dimethyl-8,8a,9,10,11,11a-hexahydro-4-oxa-6-azanaphtho[1,8-ef]azulen-7(5H)-on [German] [ACD/IUPAC Name]
(5S,8aS,11R,11aS)-3-Bromo-5-sec-butyl-11-isopropyl-2,8a-dimethyl-8,8a,9,10,11,11a-hexahydro-4-oxa-6-azanaphtho[1,8-ef]azulen-7(5H)-one [ACD/IUPAC Name]
(5S,8aS,11R,11aS)-3-Bromo-5-sec-butyl-11-isopropyl-2,8a-diméthyl-8,8a,9,10,11,11a-hexahydro-4-oxa-6-azanaphto[1,8-ef]azulén-7(5H)-one [French] [ACD/IUPAC Name]
Azuleno[6,5,4-de][1,3]benzoxazin-7(5H)-one, 3-bromo-8,8a,9,10,11,11a-hexahydro-2,8a-dimethyl-11-(1-methylethyl)-5-(1-methylpropyl)-, (5S,8aS,11R,11aS)- [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: 499.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.8±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 115.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45660.95
ACD/KOC (pH 5.5): 75315.27
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45661.70
ACD/KOC (pH 7.4): 75316.51
Polar Surface Area: 39 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 325.9±7.0 cm3

Click to predict properties on the Chemicalize site


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