ChemSpider 2D Image | (1S,2S,5S,6S,7R,8S,9R,12R)-5-Acetoxy-12-(butyryloxy)-2-hydroxy-2,6,10,10-tetramethyl-8-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate | C37H44O10

(1S,2S,5S,6S,7R,8S,9R,12R)-5-Acetoxy-12-(butyryloxy)-2-hydroxy-2,6,10,10-tetramethyl-8-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate

  • Molecular FormulaC37H44O10
  • Average mass648.739 Da
  • Monoisotopic mass648.293457 Da
  • ChemSpider ID58917602

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,5S,6S,7R,8S,9R,12R)-5-Acetoxy-12-(butyryloxy)-2-hydroxy-2,6,10,10-tetramethyl-8-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate [ACD/IUPAC Name]
(1S,2S,5S,6S,7R,8S,9R,12R)-5-Acetoxy-12-(butyryloxy)-2-hydroxy-2,6,10,10-tetramethyl-8-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1S,2S,5S,6S,7R,8S,9R,12R)-5-acétoxy-12-(butyryloxy)-2-hydroxy-2,6,10,10-tétraméthyl-8-{[(2E)-3-phényl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
Butanoic acid, (3R,4S,5R,5aS,6S,9S,9aS,10R)-6-(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-4-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-2H-3,9a-methano-1-benzoxepin-10-yl ester [ACD/Index 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: 708.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.7±3.0 kJ/mol
Flash Point: 213.5±26.4 °C
Index of Refraction: 1.586
Molar Refractivity: 171.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 8.33
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 139260.64
ACD/KOC (pH 5.5): 167313.05
ACD/LogD (pH 7.4): 7.07
ACD/BCF (pH 7.4): 139260.48
ACD/KOC (pH 7.4): 167312.86
Polar Surface Area: 135 Å2
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 511.2±5.0 cm3

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