ChemSpider 2D Image | (2R)-1,3-Benzodioxol-5-yl{(3R,4R)-4-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxotetrahydro-3-furanyl}{[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl](methyl)amino}acetonitrile | C34H34N2O9

(2R)-1,3-Benzodioxol-5-yl{(3R,4R)-4-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxotetrahydro-3-furanyl}{[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl](methyl)amino}acetonitrile

  • Molecular FormulaC34H34N2O9
  • Average mass614.642 Da
  • Monoisotopic mass614.226440 Da
  • ChemSpider ID9379376

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R)-1,3-Benzodioxol-5-yl{(3R,4R)-4-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxotetrahydro-3-furanyl}{[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl](methyl)amino}acetonitril [German] [ACD/IUPAC Name]
(2R)-1,3-Benzodioxol-5-yl{(3R,4R)-4-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxotetrahydro-3-furanyl}{[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl](methyl)amino}acetonitrile [ACD/IUPAC Name]
(2R)-1,3-Benzodioxol-5-yl{(3R,4R)-4-[(R)-1,3-benzodioxol-5-yl(hydroxy)méthyl]-5-oxotétrahydro-3-furanyl}{[(4S,5S)-2,2-diméthyl-4-phényl-1,3-dioxan-5-yl](méthyl)amino}acétonitrile [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-acetonitrile, α-[(3R,4R)-4-[(R)-1,3-benzodioxol-5-ylhydroxymethyl]tetrahydro-5-oxo-3-furanyl]-α-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methylamino]-, (αR)- [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: 788.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 430.4±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 159.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2107.92
ACD/KOC (pH 5.5): 8333.10
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2108.00
ACD/KOC (pH 7.4): 8333.43
Polar Surface Area: 129 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 431.4±5.0 cm3

Click to predict properties on the Chemicalize site


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