ChemSpider 2D Image | 2S-umbraculumin C | C20H30O5S

2S-umbraculumin C

  • Molecular FormulaC20H30O5S
  • Average mass382.514 Da
  • Monoisotopic mass382.181396 Da
  • ChemSpider ID29785322
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-3-Hydroxy-2-{[(2E)-3-(methylsulfanyl)-2-propenoyl]oxy}propyl (2Z,4E,11E)-2,4,11-tridecatrienoate [ACD/IUPAC Name]
(2S)-3-Hydroxy-2-{[(2E)-3-(methylsulfanyl)-2-propenoyl]oxy}propyl-(2Z,4E,11E)-2,4,11-tridecatrienoat [German] [ACD/IUPAC Name]
(2Z,4E,11E)-2,4,11-Tridécatriénoate de (2S)-3-hydroxy-2-{[(2E)-3-(méthylsulfanyl)-2-propenoyl]oxy}propyle [French] [ACD/IUPAC Name]
2,4,11-Tridecatrienoic acid, (2S)-3-hydroxy-2-[[(2E)-3-(methylthio)-1-oxo-2-propen-1-yl]oxy]propyl ester, (2Z,4E,11E)- [ACD/Index Name]
2S-umbraculumin C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 487.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.8±6.0 kJ/mol
Flash Point: 248.6±22.9 °C
Index of Refraction: 1.526
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1367.81
ACD/KOC (pH 5.5): 6114.55
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1367.80
ACD/KOC (pH 7.4): 6114.55
Polar Surface Area: 98 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 351.9±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement