ChemSpider 2D Image | 2-[(1S,5aR,9S)-1-methoxy-3,4,4-trimethyloctahydro-3,9a-epidioxy-2-benzoxepin-9(1H)-yl]ethanol | C16H28O5

2-[(1S,5aR,9S)-1-methoxy-3,4,4-trimethyloctahydro-3,9a-epidioxy-2-benzoxepin-9(1H)-yl]ethanol

  • Molecular FormulaC16H28O5
  • Average mass300.391 Da
  • Monoisotopic mass300.193665 Da
  • ChemSpider ID23188971

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

2-[(1S,5aR,9S)-1-methoxy-3,4,4-trimethyloctahydro-3,9a-epidioxy-2-benzoxepin-9(1H)-yl]ethanol
2-[(2S,6R,12S)-12-Methoxy-8,8,9-trimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridec-2-yl]ethanol [German] [ACD/IUPAC Name]
2-[(2S,6R,12S)-12-Methoxy-8,8,9-trimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridec-2-yl]ethanol [ACD/IUPAC Name]
2-[(2S,6R,12S)-12-Méthoxy-8,8,9-triméthyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridéc-2-yl]éthanol [French] [ACD/IUPAC Name]
3,9a-(Epoxymethano)-9aH-1,2-benzodioxepin-9-ethanol, octahydro-10-methoxy-3,4,4-trimethyl-, (5aR,9S,10S)- [ACD/Index Name]
156382-50-2 [RN]
2-[(2S,6R,12S)-12-methoxy-8,8,9-trimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethan-1-ol
Artemisinin analogue
Octahydro-9-hydroxyethyl-1-methoxy-3,4,4-trimethyl-1H-3,9a-peroxy-2-benzoxepin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 375.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.1±6.0 kJ/mol
Flash Point: 181.0±27.9 °C
Index of Refraction: 1.513
Molar Refractivity: 78.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.10
ACD/KOC (pH 5.5): 691.49
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.10
ACD/KOC (pH 7.4): 691.49
Polar Surface Area: 57 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 261.2±5.0 cm3

Click to predict properties on the Chemicalize site


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