ChemSpider 2D Image | (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-6-(acetoxymethyl)-12-butoxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate | C32H44O10

(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-6-(acetoxymethyl)-12-butoxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate

  • Molecular FormulaC32H44O10
  • Average mass588.686 Da
  • Monoisotopic mass588.293457 Da
  • ChemSpider ID58917228

  • 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-Diacetoxy-6-(acetoxymethyl)-12-butoxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate [ACD/IUPAC Name]
(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-6-(acetoxymethyl)-12-butoxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-benzoat [German] [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-5,6,7-triol, 5a-[(acetyloxy)methyl]-10-butoxyoctahydro-2,2,9-trimethyl-, 6,7-diacetate 5-benzoate, (3R,5S,5aR,6R,7S,9R,9aS,10R)- [ACD/Index Name]
Benzoate de (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacétoxy-6-(acétoxyméthyl)-12-butoxy-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC 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: 619.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 255.7±31.5 °C
Index of Refraction: 1.539
Molar Refractivity: 151.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 62079.10
ACD/KOC (pH 5.5): 93836.45
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 62079.10
ACD/KOC (pH 7.4): 93836.45
Polar Surface Area: 124 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 484.8±5.0 cm3

Click to predict properties on the Chemicalize site


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