ChemSpider 2D Image | (2alpha,3alpha,4beta,5alpha,7alpha)-3,4,7,15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-one | C15H20O7

(2α,3α,4β,5α,7α)-3,4,7,15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-one

  • Molecular FormulaC15H20O7
  • Average mass312.315 Da
  • Monoisotopic mass312.120911 Da
  • ChemSpider ID28296301

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2α,3α,4β,5α,7α)-3,4,7,15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-on [German] [ACD/IUPAC Name]
(2α,3α,4β,5α,7α)-3,4,7,15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-one [ACD/IUPAC Name]
(2α,3α,4β,5α,7α)-3,4,7,15-Tétrahydroxy-12,13-époxytrichothec-9-én-8-one [French] [ACD/IUPAC Name]
Trichothec-9-en-8-one, 12,13-epoxy-3,4,7,15-tetrahydroxy-, (3β,4α,5α,6β,7β,11β,12α)- [ACD/Index Name]
[23282-20-4] [RN]
MFCD00133673
Nivalenol
Nivalenolmissing
NSC 269143, 3a,4b,7a,15-Tetrahydroxyscrip-9-en-8-one
Trichothec-9-en-8-one,12,13-epoxy-3,4,7,15-tetrahydroxy-, (3a,4b,7a)-

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 585.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±6.0 kJ/mol
    Flash Point: 221.9±23.6 °C
    Index of Refraction: 1.658
    Molar Refractivity: 72.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.75
    ACD/LogD (pH 5.5): -1.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.63
    ACD/LogD (pH 7.4): -1.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.63
    Polar Surface Area: 120 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 79.4±5.0 dyne/cm
    Molar Volume: 197.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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