ChemSpider 2D Image | (13xi,16alpha,17alpha)-16,17-Epoxyestra-1(10),2,4-trien-3-ol | C18H22O2

(13ξ,16α,17α)-16,17-Epoxyestra-1(10),2,4-trien-3-ol

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID58817264
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(13ξ,16α,17α)-16,17-Epoxyestra-1(10),2,4-trien-3-ol [German] [ACD/IUPAC Name]
(13ξ,16α,17α)-16,17-Epoxyestra-1(10),2,4-trien-3-ol [ACD/IUPAC Name]
(13ξ,16α,17α)-16,17-Époxyestra-1(10),2,4-trién-3-ol [French] [ACD/IUPAC Name]
Estra-1(10),2,4-trien-3-ol, 16,17-epoxy-, (13ξ,16α,17α)- [ACD/Index Name]
472-56-0 [RN]
ESTRA-1,3,5(10)-TRIEN-3-OL,16,17-EPOXY-,(16R,17R)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 430.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 198.2±23.0 °C
Index of Refraction: 1.604
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.85
ACD/KOC (pH 5.5): 2714.44
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.26
ACD/KOC (pH 7.4): 2710.80
Polar Surface Area: 33 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 225.5±3.0 cm3

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