ChemSpider 2D Image | (2alpha,3beta,5alpha,6beta,7beta,11beta,12xi)-3-Acetyl-7,15-dihydroxy-12,13-epoxytrichothec-9-en-8-one | C17H22O6

(2α,3β,5α,6β,7β,11β,12ξ)-3-Acetyl-7,15-dihydroxy-12,13-epoxytrichothec-9-en-8-one

  • Molecular FormulaC17H22O6
  • Average mass322.353 Da
  • Monoisotopic mass322.141632 Da
  • ChemSpider ID29367513

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2α,3β,5α,6β,7β,11β,12ξ)-3-Acetyl-7,15-dihydroxy-12,13-epoxytrichothec-9-en-8-on [German] [ACD/IUPAC Name]
(2α,3β,5α,6β,7β,11β,12ξ)-3-Acetyl-7,15-dihydroxy-12,13-epoxytrichothec-9-en-8-one [ACD/IUPAC Name]
(2α,3β,5α,6β,7β,11β,12ξ)-3-Acétyl-7,15-dihydroxy-12,13-époxytrichothec-9-én-8-one [French] [ACD/IUPAC Name]
50722-38-8 [RN]
Trichothec-9-en-8-one, 3-acetyl-12,13-epoxy-7,15-dihydroxy-, (3β,5α,6β,7β,11β,12ξ)- [ACD/Index Name]
[50722-38-8] [RN]
3-Acetyl Deoxynivalenol
3-Acetyldeoxynivalenol
3-Acetyl-deoxynivalenol
3-ADON, 3-Acetyldeoxynivalenol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 529.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.6±6.0 kJ/mol
Flash Point: 195.2±23.6 °C
Index of Refraction: 1.598
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.66
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.66
Polar Surface Area: 96 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 231.4±5.0 cm3

Click to predict properties on the Chemicalize site


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