ChemSpider 2D Image | (2alpha,3beta,4alpha,5alpha,12R)-12,13-Epoxytrichothec-9-ene-3,4,15-triyl triacetate | C21H28O8

(2α,3β,4α,5α,12R)-12,13-Epoxytrichothec-9-ene-3,4,15-triyl triacetate

  • Molecular FormulaC21H28O8
  • Average mass408.442 Da
  • Monoisotopic mass408.178406 Da
  • ChemSpider ID58842594

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2α,3β,4α,5α,12R)-12,13-Epoxytrichothec-9-en-3,4,15-triyl-triacetat [German] [ACD/IUPAC Name]
(2α,3β,4α,5α,12R)-12,13-Epoxytrichothec-9-ene-3,4,15-triyl triacetate [ACD/IUPAC Name]
Triacétate de (2α,3β,4α,5α,12R)-12,13-époxytrichothec-9-ène-3,4,15-triyle [French] [ACD/IUPAC Name]
Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, triacetate, (3β,4α,5α)- [ACD/Index Name]
4297-61-4 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 477.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 206.0±28.8 °C
Index of Refraction: 1.543
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.47
ACD/KOC (pH 5.5): 322.93
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.47
ACD/KOC (pH 7.4): 322.93
Polar Surface Area: 101 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 316.5±5.0 cm3

Click to predict properties on the Chemicalize site


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