ChemSpider 2D Image | (4beta,5alpha,6xi,12R)-8-Oxo-12,13-epoxytrichothec-9-en-4-yl (2Z)-2-butenoate | C19H24O5

(4β,5α,6ξ,12R)-8-Oxo-12,13-epoxytrichothec-9-en-4-yl (2Z)-2-butenoate

  • Molecular FormulaC19H24O5
  • Average mass332.391 Da
  • Monoisotopic mass332.162384 Da
  • ChemSpider ID58817932

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2Z)-2-Buténoate de (4β,5α,6ξ,12R)-8-oxo-12,13-époxytrichothec-9-én-4-yle [French] [ACD/IUPAC Name]
(4β,5α,6ξ,12R)-8-Oxo-12,13-epoxytrichothec-9-en-4-yl (2Z)-2-butenoate [ACD/IUPAC Name]
(4β,5α,6ξ,12R)-8-Oxo-12,13-epoxytrichothec-9-en-4-yl-(2Z)-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, (4β,5α,6ξ,12α)-12,13-epoxy-8-oxotrichothec-9-en-4-yl ester, (2Z)- [ACD/Index Name]
6379-69-7 [RN]
TRICHOTHECIN

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 234.2±16.7 °C
Index of Refraction: 1.562
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.92
ACD/KOC (pH 5.5): 274.63
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.92
ACD/KOC (pH 7.4): 274.63
Polar Surface Area: 65 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 267.9±5.0 cm3

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