ChemSpider 2D Image | (1R,2S,4R,5R,6R,7S,9R)-4-Acetoxy-7-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-5-yl 3-furoate | C29H34O9

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

  • Molecular FormulaC29H34O9
  • Average mass526.575 Da
  • Monoisotopic mass526.220276 Da
  • ChemSpider ID26612516

  • 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-7-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-5-yl 3-furoate [ACD/IUPAC Name]
(1R,2S,4R,5R,6R,7S,9R)-4-Acetoxy-7-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-5-yl-3-furoat [German] [ACD/IUPAC Name]
3-Furancarboxylic acid, (3R,5S,5aR,6R,7R,9S,9aR)-7-(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester [ACD/Index Name]
3-Furoate de (1R,2S,4R,5R,6R,7S,9R)-4-acétoxy-7-(benzoyloxy)-2-hydroxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-5-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: 608.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 321.6±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5536.60
ACD/KOC (pH 5.5): 16634.33
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5536.60
ACD/KOC (pH 7.4): 16634.33
Polar Surface Area: 122 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 400.9±5.0 cm3

Click to predict properties on the Chemicalize site


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