ChemSpider 2D Image | 2-{4-[(2S,4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[(1S,2R)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-5-methyl-1,3-dioxan-2-yl]benzyl}-1H-isoindole-1,3(2H)-dione | C38H40N2O6

2-{4-[(2S,4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[(1S,2R)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-5-methyl-1,3-dioxan-2-yl]benzyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC38H40N2O6
  • Average mass620.734 Da
  • Monoisotopic mass620.288635 Da
  • ChemSpider ID5117277
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]- [ACD/Index Name]
2-{4-[(2S,4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[(1S,2R)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-5-methyl-1,3-dioxan-2-yl]benzyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{4-[(2S,4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[(1S,2R)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-5-methyl-1,3-dioxan-2-yl]benzyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{4-[(2S,4R,5R,6S)-4-[4-(Hydroxyméthyl)phényl]-6-({[(1S,2R)-1-hydroxy-1-phényl-2-propanyl](méthyl)amino}méthyl)-5-méthyl-1,3-dioxan-2-yl]benzyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]

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

DIOX2_003603 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 797.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 435.9±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 175.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 23.01
ACD/KOC (pH 5.5): 71.44
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1166.81
ACD/KOC (pH 7.4): 3623.25
Polar Surface Area: 100 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 495.8±3.0 cm3

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