ChemSpider 2D Image | (3alpha,4beta,8alpha,12xi)-15-Acetoxy-3,4-dihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate | C22H32O8

(3α,4β,8α,12ξ)-15-Acetoxy-3,4-dihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate

  • Molecular FormulaC22H32O8
  • Average mass424.485 Da
  • Monoisotopic mass424.209717 Da
  • ChemSpider ID28475192

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(3α,4β,8α,12ξ)-15-Acetoxy-3,4-dihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate [ACD/IUPAC Name]
(3α,4β,8α,12ξ)-15-Acetoxy-3,4-dihydroxy-12,13-epoxytrichothec-9-en-8-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (3α,4β,8α,12ξ)-15-acétoxy-3,4-dihydroxy-12,13-époxytrichothec-9-én-8-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (2ξ,3α,4β,8α,12ξ)-15-(acetyloxy)-12,13-epoxy-3,4-dihydroxytrichothec-9-en-8-yl ester [ACD/Index Name]
15-Acetoxy-3α-4β-dihydoxy-8α-(3-methylbutyryloxy)-12,13-epoxytrichothec-9-ene
26934-87-2 [RN]
HT-2 Toxin
MFCD00056784

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.6±6.0 kJ/mol
Flash Point: 179.8±23.6 °C
Index of Refraction: 1.562
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.71
ACD/KOC (pH 5.5): 190.01
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.71
ACD/KOC (pH 7.4): 190.01
Polar Surface Area: 115 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 325.5±5.0 cm3

Click to predict properties on the Chemicalize site


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