ChemSpider 2D Image | (1S,2R,4S,5S,6R,7S,9R)-5-Acetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-7-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.0~1,6~]dodec-4-yl butyrate | C32H42O9

(1S,2R,4S,5S,6R,7S,9R)-5-Acetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-7-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-4-yl butyrate

  • Molecular FormulaC32H42O9
  • Average mass570.670 Da
  • Monoisotopic mass570.282898 Da
  • ChemSpider ID59001582

  • 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

(1S,2R,4S,5S,6R,7S,9R)-5-Acetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-7-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-4-yl butyrate [ACD/IUPAC Name]
(1S,2R,4S,5S,6R,7S,9R)-5-Acetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-7-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-4-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (3R,5S,5aR,6S,7S,9R,9aS)-6-(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-5-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-2H-3,9a-methano-1-benzoxepin-7-yl ester [ACD/Index Name]
Butyrate de (1S,2R,4S,5S,6R,7S,9R)-5-acétoxy-6-(acétoxyméthyl)-2,10,10-triméthyl-7-{[(2E)-3-phényl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodéc-4-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: 623.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 258.2±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 150.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25244.73
ACD/KOC (pH 5.5): 49278.66
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25244.73
ACD/KOC (pH 7.4): 49278.66
Polar Surface Area: 114 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 471.6±5.0 cm3

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