ChemSpider 2D Image | (3alpha,4beta,5alpha,6xi)-4,15-Dihydroxy-12,13-epoxytrichothec-9-en-3-yl acetate | C17H24O6

(3α,4β,5α,6ξ)-4,15-Dihydroxy-12,13-epoxytrichothec-9-en-3-yl acetate

  • Molecular FormulaC17H24O6
  • Average mass324.369 Da
  • Monoisotopic mass324.157288 Da
  • ChemSpider ID58818093

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3α,4β,5α,6ξ)-4,15-Dihydroxy-12,13-epoxytrichothec-9-en-3-yl acetate [ACD/IUPAC Name]
(3α,4β,5α,6ξ)-4,15-Dihydroxy-12,13-epoxytrichothec-9-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3α,4β,5α,6ξ)-4,15-dihydroxy-12,13-époxytrichothec-9-én-3-yle [French] [ACD/IUPAC Name]
Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 3-acetate, (3α,4β,5α,6ξ)- [ACD/Index Name]
70402-13-0 [RN]
TRICHOTHEC-9-ENE-3,4,15-TRIOL, 12,13-EPOXY-, 3-ACETATE, (3α,4β) -

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.3±6.0 kJ/mol
Flash Point: 165.4±22.2 °C
Index of Refraction: 1.585
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 62.92
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 62.92
Polar Surface Area: 89 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 240.6±5.0 cm3

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