ChemSpider 2D Image | (5R,8aS,11R,11aS)-5-Benzyl-3-bromo-11-isopropyl-2,8a-dimethyl-8,8a,9,10,11,11a-hexahydro-4-oxa-6-azanaphtho[1,8-ef]azulen-7(5H)-one | C27H30BrNO2

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

  • Molecular FormulaC27H30BrNO2
  • Average mass480.437 Da
  • Monoisotopic mass479.145996 Da
  • ChemSpider ID35516685

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5R,8aS,11R,11aS)-5-Benzyl-3-brom-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]
(5R,8aS,11R,11aS)-5-Benzyl-3-bromo-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]
(5R,8aS,11R,11aS)-5-Benzyl-3-bromo-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-(phenylmethyl)-, (5R,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: 555.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.4±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63671.57
ACD/KOC (pH 5.5): 95552.86
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63672.48
ACD/KOC (pH 7.4): 95554.22
Polar Surface Area: 39 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 347.3±7.0 cm3

Click to predict properties on the Chemicalize site


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