ChemSpider 2D Image | (3alpha,4beta,8alpha,12xi)-3,4,8-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate | C17H24O7

(3α,4β,8α,12ξ)-3,4,8-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate

  • Molecular FormulaC17H24O7
  • Average mass340.368 Da
  • Monoisotopic mass340.152191 Da
  • ChemSpider ID32044383

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3α,4β,8α,12ξ)-3,4,8-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate [ACD/IUPAC Name]
(3α,4β,8α,12ξ)-3,4,8-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3α,4β,8α,12ξ)-3,4,8-trihydroxy-12,13-époxytrichothec-9-én-15-yle [French] [ACD/IUPAC Name]
Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate, (3α,4β,8α,12ξ)- [ACD/Index Name]
[(1S,2R,4S,7R,9R,10R,11S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
4-DEACETYL NEOSOLANIOL
4-Deacetylneosolaniol
74833-39-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 515.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.6±6.0 kJ/mol
Flash Point: 186.8±23.6 °C
Index of Refraction: 1.605
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.37
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.37
Polar Surface Area: 109 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 238.6±5.0 cm3

Click to predict properties on the Chemicalize site


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