ChemSpider 2D Image | (5aS,6R)-3-[3-(4-chlorophenyl)propyl]-6-methyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one | C22H27ClO5

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

  • Molecular FormulaC22H27ClO5
  • Average mass406.900 Da
  • Monoisotopic mass406.154694 Da
  • ChemSpider ID23188836

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(4S,5R)-1-[3-(4-Chlorophenyl)propyl]-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one [ACD/IUPAC Name]
(4S,5R)-1-[3-(4-Chlorophényl)propyl]-5-méthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadécan-10-one [French] [ACD/IUPAC Name]
(4S,5R)-1-[3-(4-Chlorphenyl)propyl]-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-on [German] [ACD/IUPAC Name]
(5aS,6R)-3-[3-(4-chlorophenyl)propyl]-6-methyloctahydro-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, 3-[3-(4-chlorophenyl)propyl]octahydro-6-methyl-, (5aS,6R)- [ACD/Index Name]
(4S,5R)-1-[3-(4-chlorophenyl)propyl]-5-methyl-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: 528.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 186.7±29.1 °C
Index of Refraction: 1.585
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2985.69
ACD/KOC (pH 5.5): 10691.34
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2985.69
ACD/KOC (pH 7.4): 10691.34
Polar Surface Area: 54 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 312.0±5.0 cm3

Click to predict properties on the Chemicalize site


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