ChemSpider 2D Image | (5aS,6R,9R)-9-[3-(4-chlorophenyl)propyl]-3,6-dimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one | C23H29ClO5

(5aS,6R,9R)-9-[3-(4-chlorophenyl)propyl]-3,6-dimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one

  • Molecular FormulaC23H29ClO5
  • Average mass420.926 Da
  • Monoisotopic mass420.170349 Da
  • ChemSpider ID23188966

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(4S,5R,9R)-9-[3-(4-Chlorophenyl)propyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one [ACD/IUPAC Name]
(4S,5R,9R)-9-[3-(4-Chlorophényl)propyl]-1,5-diméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadécan-10-one [French] [ACD/IUPAC Name]
(4S,5R,9R)-9-[3-(4-Chlorphenyl)propyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-on [German] [ACD/IUPAC Name]
(5aS,6R,9R)-9-[3-(4-chlorophenyl)propyl]-3,6-dimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, 9-[3-(4-chlorophenyl)propyl]octahydro-3,6-dimethyl-, (5aS,6R,9R)- [ACD/Index Name]
(4S,5R,9R)-9-[3-(4-chlorophenyl)propyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
Artemisinin analogue

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

Density: 1.3±0.1 g/cm3
Boiling Point: 533.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 182.8±29.1 °C
Index of Refraction: 1.578
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5119.48
ACD/KOC (pH 5.5): 15727.39
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5119.48
ACD/KOC (pH 7.4): 15727.39
Polar Surface Area: 54 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 328.7±5.0 cm3

Click to predict properties on the Chemicalize site


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