ChemSpider 2D Image | (1S,2R,3R,4S,5R,6S,7S,9R,12R)-3,4,5,12-Tetraacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate | C32H38O14

(1S,2R,3R,4S,5R,6S,7S,9R,12R)-3,4,5,12-Tetraacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate

  • Molecular FormulaC32H38O14
  • Average mass646.636 Da
  • Monoisotopic mass646.226135 Da
  • ChemSpider ID58917229

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,3R,4S,5R,6S,7S,9R,12R)-3,4,5,12-Tetraacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate [ACD/IUPAC Name]
(1S,2R,3R,4S,5R,6S,7S,9R,12R)-3,4,5,12-Tetraacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-benzoat [German] [ACD/IUPAC Name]
4H-3,9a-Methano-1-benzoxepin-4-one, 6,7,8,10-tetrakis(acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-2,2,9-trimethyl-, (3R,5S,5aS,6R,7S,8R,9R,9aS,10R)- [ACD/Index Name]
Benzoate de (1S,2R,3R,4S,5R,6S,7S,9R,12R)-3,4,5,12-tétraacétoxy-6-(acétoxyméthyl)-2,10,10-triméthyl-8-oxo-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: 1.3±0.1 g/cm3
Boiling Point: 661.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 272.6±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 153.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7111.90
ACD/KOC (pH 5.5): 19899.51
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7111.90
ACD/KOC (pH 7.4): 19899.51
Polar Surface Area: 184 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 481.5±5.0 cm3

Click to predict properties on the Chemicalize site


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