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

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

  • Molecular FormulaC19H24Cl2O7
  • Average mass435.296 Da
  • Monoisotopic mass434.089905 Da
  • ChemSpider ID23225843

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3α,4β,12ξ)-3-Hydroxy-12,13-epoxytrichothec-9-en-4,15-diyl-bis(chloracetat) [German] [ACD/IUPAC Name]
(3α,4β,12ξ)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl bis(chloroacetate) [ACD/IUPAC Name]
Acetic acid, 2-chloro-, (2ξ,3α,4β,12ξ)-12,13-epoxy-3-hydroxytrichothec-9-ene-4,15-diyl ester [ACD/Index Name]
Bis(chloroacétate) de (3α,4β,12ξ)-3-hydroxy-12,13-époxytrichothec-9-ène-4,15-diyle [French] [ACD/IUPAC Name]
4β,15-Bis (chloroacetylxyscirpen-3α-ol)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL345959/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 280.7±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): 1.81
ACD/BCF (pH 5.5): 14.07
ACD/KOC (pH 5.5): 231.02
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.07
ACD/KOC (pH 7.4): 231.02
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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