ChemSpider 2D Image | (3alpha,4beta,5alpha,8alpha,11beta,12R)-3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate | C20H30O7

(3α,4β,5α,8α,11β,12R)-3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate

  • Molecular FormulaC20H30O7
  • Average mass382.448 Da
  • Monoisotopic mass382.199158 Da
  • ChemSpider ID114812877

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,4β,5α,8α,11β,12R)-3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate [ACD/IUPAC Name]
(3α,4β,5α,8α,11β,12R)-3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (3α,4β,5α,8α,11β,12R)-3,4,15-trihydroxy-12,13-époxytrichothec-9-én-8-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (3α,4β,5α,8α,11β,12α)-12,13-epoxy-3,4,15-trihydroxytrichothec-9-en-8-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 527.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 182.1±23.6 °C
Index of Refraction: 1.582
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.52
ACD/KOC (pH 5.5): 85.64
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 85.64
Polar Surface Area: 109 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 287.7±5.0 cm3

Click to predict properties on the Chemicalize site


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