ChemSpider 2D Image | (3alpha,4beta,12xi)-4-Hydroxy-12,13-epoxytrichothec-9-ene-3,15-diyl bis(chloroacetate) | C19H24Cl2O7

(3α,4β,12ξ)-4-Hydroxy-12,13-epoxytrichothec-9-ene-3,15-diyl bis(chloroacetate)

  • Molecular FormulaC19H24Cl2O7
  • Average mass435.296 Da
  • Monoisotopic mass434.089905 Da
  • ChemSpider ID23226096

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3α,4β,12ξ)-4-Hydroxy-12,13-epoxytrichothec-9-en-3,15-diyl-bis(chloracetat) [German] [ACD/IUPAC Name]
(3α,4β,12ξ)-4-Hydroxy-12,13-epoxytrichothec-9-ene-3,15-diyl bis(chloroacetate) [ACD/IUPAC Name]
Acetic acid, 2-chloro-, (2ξ,3α,4β,12ξ)-12,13-epoxy-4-hydroxytrichothec-9-ene-3,15-diyl ester [ACD/Index Name]
Bis(chloroacétate) de (3α,4β,12ξ)-4-hydroxy-12,13-époxytrichothec-9-ène-3,15-diyle [French] [ACD/IUPAC Name]
3α,15-bis(chloroacetoxy)scirpen-4β-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL346971/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 541.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 281.2±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 99.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.57
ACD/KOC (pH 5.5): 236.85
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.57
ACD/KOC (pH 7.4): 236.85
Polar Surface Area: 95 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 301.2±5.0 cm3

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