ChemSpider 2D Image | (1S,5aR,9S)-9-{2-[(4-fluorobenzyl)oxy]ethyl}-1-methoxy-3-methyloctahydro-3,9a-epidioxy-2-benzoxepine | C21H29FO5

(1S,5aR,9S)-9-{2-[(4-fluorobenzyl)oxy]ethyl}-1-methoxy-3-methyloctahydro-3,9a-epidioxy-2-benzoxepine

  • Molecular FormulaC21H29FO5
  • Average mass380.450 Da
  • Monoisotopic mass380.199890 Da
  • ChemSpider ID23188735

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(1S,5aR,9S)-9-{2-[(4-fluorobenzyl)oxy]ethyl}-1-methoxy-3-methyloctahydro-3,9a-epidioxy-2-benzoxepine
(2S,6R,12S)-2-{2-[(4-Fluorbenzyl)oxy]ethyl}-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan [German] [ACD/IUPAC Name]
(2S,6R,12S)-2-{2-[(4-Fluorobenzyl)oxy]ethyl}-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane [ACD/IUPAC Name]
(2S,6R,12S)-2-{2-[(4-Fluorobenzyl)oxy]éthyl}-12-méthoxy-9-méthyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridécane [French] [ACD/IUPAC Name]
3,9a-(Epoxymethano)-9aH-1,2-benzodioxepin, 9-[2-[(4-fluorophenyl)methoxy]ethyl]octahydro-10-methoxy-3-methyl-, (5aR,9S,10S)- [ACD/Index Name]
(2S,6R,12S)-2-{2-[(4-fluorophenyl)methoxy]ethyl}-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
Artemisinin analogue

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

Density: 1.2±0.1 g/cm3
Boiling Point: 446.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 233.2±24.6 °C
Index of Refraction: 1.536
Molar Refractivity: 98.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1078.71
ACD/KOC (pH 5.5): 5158.87
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1078.71
ACD/KOC (pH 7.4): 5158.87
Polar Surface Area: 46 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 316.8±5.0 cm3

Click to predict properties on the Chemicalize site


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