ChemSpider 2D Image | (1R,2S,4R,5R,6R,7S,9R)-4-Acetoxy-5-(benzyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl (2E)-3-phenylacrylate | C33H40O7

(1R,2S,4R,5R,6R,7S,9R)-4-Acetoxy-5-(benzyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl (2E)-3-phenylacrylate

  • Molecular FormulaC33H40O7
  • Average mass548.667 Da
  • Monoisotopic mass548.277405 Da
  • ChemSpider ID8432432

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2S,4R,5R,6R,7S,9R)-4-Acetoxy-5-(benzyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(1R,2S,4R,5R,6R,7S,9R)-4-Acetoxy-5-(benzyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1R,2S,4R,5R,6R,7S,9R)-4-acétoxy-5-(benzyloxy)-2-hydroxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (3R,5S,5aR,6R,7R,9S,9aR)-7-(acetyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-6-(phenylmethoxy)-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: 1.2±0.1 g/cm3
Boiling Point: 639.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 198.7±25.0 °C
Index of Refraction: 1.591
Molar Refractivity: 151.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15614.85
ACD/KOC (pH 5.5): 34939.89
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15614.85
ACD/KOC (pH 7.4): 34939.89
Polar Surface Area: 91 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 447.1±5.0 cm3

Click to predict properties on the Chemicalize site


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