ChemSpider 2D Image | (3alpha,7alpha,11xi)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl acetate | C17H22O7

(3α,7α,11ξ)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl acetate

  • Molecular FormulaC17H22O7
  • Average mass338.352 Da
  • Monoisotopic mass338.136566 Da
  • ChemSpider ID22842418

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3α,7α,11ξ)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl acetate [ACD/IUPAC Name]
(3α,7α,11ξ)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3α,7α,11ξ)-7,15-dihydroxy-8-oxo-12,13-époxytrichothec-9-én-3-yle [French] [ACD/IUPAC Name]
Trichothec-9-en-8-one, 3-(acetyloxy)-12,13-epoxy-7,15-dihydroxy-, (2ξ,3α,7α,11ξ)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 518.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 189.3±23.6 °C
Index of Refraction: 1.595
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.85
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.84
Polar Surface Area: 106 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 237.5±5.0 cm3

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