ChemSpider 2D Image | (1S,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-12-(3-furoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl nicotinate | C30H35NO10

(1S,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-12-(3-furoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl nicotinate

  • Molecular FormulaC30H35NO10
  • Average mass569.600 Da
  • Monoisotopic mass569.226074 Da
  • ChemSpider ID35518535
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(1S,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-12-(3-furoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl nicotinate [ACD/IUPAC Name]
(1S,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-12-(3-furoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (3R,4R,5R,5aS,6S,9aS,10R)-4,6-bis(acetyloxy)-10-[(3-furanylcarbonyl)oxy]octahydro-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester [ACD/Index Name]
Nicotinate de (1S,5S,6S,7R,8R,9R,12R)-5,8-diacétoxy-12-(3-furoyloxy)-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
Celapanine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 624.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.6±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 141.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11438.50
ACD/KOC (pH 5.5): 27928.66
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11486.11
ACD/KOC (pH 7.4): 28044.91
Polar Surface Area: 140 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 432.2±5.0 cm3

Click to predict properties on the Chemicalize site






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