ChemSpider 2D Image | (3aS,4R,5S,6S,7R,7aS)-6-{[(2E)-2-Methyl-3-{3-[(1E)-1-propen-1-yloxy]-4-(2-propyn-1-yloxy)phenyl}-2-propenoyl]amino}hexahydro-1,3-benzodioxole-4,5,7-triyl triacetate | C29H33NO11

(3aS,4R,5S,6S,7R,7aS)-6-{[(2E)-2-Methyl-3-{3-[(1E)-1-propen-1-yloxy]-4-(2-propyn-1-yloxy)phenyl}-2-propenoyl]amino}hexahydro-1,3-benzodioxole-4,5,7-triyl triacetate

  • Molecular FormulaC29H33NO11
  • Average mass571.572 Da
  • Monoisotopic mass571.205383 Da
  • ChemSpider ID8591077

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aS,4R,5S,6S,7R,7aS)-6-{[(2E)-2-Methyl-3-{3-[(1E)-1-propen-1-yloxy]-4-(2-propin-1-yloxy)phenyl}-2-propenoyl]amino}hexahydro-1,3-benzodioxol-4,5,7-triyl-triacetat [German] [ACD/IUPAC Name]
(3aS,4R,5S,6S,7R,7aS)-6-{[(2E)-2-Methyl-3-{3-[(1E)-1-propen-1-yloxy]-4-(2-propyn-1-yloxy)phenyl}-2-propenoyl]amino}hexahydro-1,3-benzodioxole-4,5,7-triyl triacetate [ACD/IUPAC Name]
2-Propenamide, 2-methyl-3-[3-[(1E)-1-propen-1-yloxy]-4-(2-propyn-1-yloxy)phenyl]-N-[(3aS,4R,5S,6S,7R,7aS)-4,6,7-tris(acetyloxy)hexahydro-1,3-benzodioxol-5-yl]-, (2E)- [ACD/Index Name]
Triacétate de (3aS,4R,5S,6S,7R,7aS)-6-{[(2E)-2-méthyl-3-{3-[(1E)-1-propén-1-yloxy]-4-(2-propyn-1-yloxy)phényl}-2-propenoyl]amino}hexahydro-1,3-benzodioxole-4,5,7-triyle [French] [ACD/IUPAC 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: 730.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 395.4±32.9 °C
Index of Refraction: 1.565
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.96
ACD/KOC (pH 5.5): 1195.97
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 139.96
ACD/KOC (pH 7.4): 1195.96
Polar Surface Area: 145 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 438.0±5.0 cm3

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