ChemSpider 2D Image | (3alpha,4beta,8alpha,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,8,15-triyl triacetate | C21H28O9

(3α,4β,8α,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,8,15-triyl triacetate

  • Molecular FormulaC21H28O9
  • Average mass424.442 Da
  • Monoisotopic mass424.173340 Da
  • ChemSpider ID24703938
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3α,4β,8α,12R)-3-Hydroxy-12,13-epoxytrichothec-9-en-4,8,15-triyl-triacetat [German] [ACD/IUPAC Name]
(3α,4β,8α,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,8,15-triyl triacetate [ACD/IUPAC Name]
Triacétate de (3α,4β,8α,12R)-3-hydroxy-12,13-époxytrichothec-9-ène-4,8,15-triyle [French] [ACD/IUPAC Name]
Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,8,15-triacetate, (3α,4β,8α)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 516.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 174.1±23.6 °C
Index of Refraction: 1.558
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 100.97
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 100.97
Polar Surface Area: 121 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 314.4±5.0 cm3

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