ChemSpider 2D Image | [(1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-6-(hydroxymethyl)-8,8,10a-trimethyl-5-oxo-4a-{[(2E)-3-phenyl-2-propenoyl]oxy}-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[
5,6]cycloundeca[1,2-b]oxiren-3-yl]methyl benzoate | C36H40O8

[(1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-6-(hydroxymethyl)-8,8,10a-trimethyl-5-oxo-4a-{[(2E)-3-phenyl-2-propenoyl]oxy}-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[ 5,6]cycloundeca[1,2-b]oxiren-3-yl]methyl benzoate

  • Molecular FormulaC36H40O8
  • Average mass600.698 Da
  • Monoisotopic mass600.272339 Da
  • ChemSpider ID17226399
  • 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

[(1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-6-(hydroxymethyl)-8,8,10a-trimethyl-5-oxo-4a-{[(2E)-3-phenyl-2-propenoyl]oxy}-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[ 5,6]cycloundeca[1,2-b]oxiren-3-yl]methyl benzoate [ACD/IUPAC Name]
[(1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-6-(hydroxymethyl)-8,8,10a-trimethyl-5-oxo-4a-{[(2E)-3-phenyl-2-propenoyl]oxy}-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[ 5,6]cycloundeca[1,2-b]oxiren-3-yl]methyl-benzoat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-3-[(benzoyloxy)methyl]-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-6-(hydroxymethyl)-8,8,10a-trimethyl-5-oxo-4aH-cyclopenta[10 ,11]cyclopropa[5,6]cycloundec[1,2-b]oxiren-4a-yl ester, (2E)- [ACD/Index Name]
Benzoate de [(1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-2-hydroxy-6-(hydroxyméthyl)-8,8,10a-triméthyl-5-oxo-4a-{[(2E)-3-phényl-2-propenoyl]oxy}-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodécahydro-1aH-cyclopenta[10,11 ]cyclopropa[5,6]cycloundéca[1,2-b]oxirén-3-yl]méthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 748.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 234.7±26.4 °C
Index of Refraction: 1.627
Molar Refractivity: 162.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26335.89
ACD/KOC (pH 5.5): 50794.12
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26335.86
ACD/KOC (pH 7.4): 50794.06
Polar Surface Area: 123 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 458.4±5.0 cm3

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