ChemSpider 2D Image | (2Z,6S,6aR,10R,10aS)-2-Benzylidene-4a-hydroxy-10-methyl-6-[(1E)-1-propen-1-yl]octahydro-1H,6H-pyrazino[1,2-a][3,1]benzoxazine-1,4(4aH)-dione | C22H26N2O4

(2Z,6S,6aR,10R,10aS)-2-Benzylidene-4a-hydroxy-10-methyl-6-[(1E)-1-propen-1-yl]octahydro-1H,6H-pyrazino[1,2-a][3,1]benzoxazine-1,4(4aH)-dione

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID40256876

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2Z,6S,6aR,10R,10aS)-2-Benzyliden-4a-hydroxy-10-methyl-6-[(1E)-1-propen-1-yl]octahydro-1H,6H-pyrazino[1,2-a][3,1]benzoxazin-1,4(4aH)-dion [German] [ACD/IUPAC Name]
(2Z,6S,6aR,10R,10aS)-2-Benzylidene-4a-hydroxy-10-methyl-6-[(1E)-1-propen-1-yl]octahydro-1H,6H-pyrazino[1,2-a][3,1]benzoxazine-1,4(4aH)-dione [ACD/IUPAC Name]
(2Z,6S,6aR,10R,10aS)-2-Benzylidène-4a-hydroxy-10-méthyl-6-[(1E)-1-propén-1-yl]octahydro-1H,6H-pyrazino[1,2-a][3,1]benzoxazine-1,4(4aH)-dione [French] [ACD/IUPAC Name]
1H,6H-Pyrazino[1,2-a][3,1]benzoxazine-1,4(4aH)-dione, octahydro-4a-hydroxy-10-methyl-2-(phenylmethylene)-6-[(1E)-1-propen-1-yl]-, (2Z,6S,6aR,10R,10aS)- [ACD/Index 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: 665.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 356.2±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.84
ACD/KOC (pH 5.5): 998.84
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.16
ACD/KOC (pH 7.4): 974.29
Polar Surface Area: 79 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 295.9±5.0 cm3

Click to predict properties on the Chemicalize site


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