ChemSpider 2D Image | (1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl (2E)-3-phenylacrylate | C32H40O11

(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl (2E)-3-phenylacrylate

  • Molecular FormulaC32H40O11
  • Average mass600.653 Da
  • Monoisotopic mass600.257080 Da
  • ChemSpider ID17253502

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacétoxy-6-(acétoxyméthyl)-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7,10-tris(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester, (2E)- [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: 641.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 265.2±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 151.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8446.61
ACD/KOC (pH 5.5): 22506.57
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8446.61
ACD/KOC (pH 7.4): 22506.57
Polar Surface Area: 141 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 474.9±5.0 cm3

Click to predict properties on the Chemicalize site


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