ChemSpider 2D Image | klysimplexin D | C26H42O8

klysimplexin D

  • Molecular FormulaC26H42O8
  • Average mass482.607 Da
  • Monoisotopic mass482.287964 Da
  • ChemSpider ID27024240

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-Acetoxy-12-hydroperoxy-5-hydroxy-6-isopropyl-3,9-dimethyl-13-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-9-ylbutyrat [German] [ACD/IUPAC Name]
(1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-Acetoxy-12-hydroperoxy-5-hydroxy-6-isopropyl-3,9-dimethyl-13-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (1R,3R,4R,4aR,5R,6R,9S,12R,12aS)-1-(acetyloxy)tetradecahydro-9-hydroperoxy-3-hydroxy-1,6-dimethyl-10-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]
Butyrate de (1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-acétoxy-12-hydroperoxy-5-hydroxy-6-isopropyl-3,9-diméthyl-13-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]
klysimplexin D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 179.5±23.6 °C
Index of Refraction: 1.524
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 985.01
ACD/KOC (pH 5.5): 4833.97
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 984.96
ACD/KOC (pH 7.4): 4833.72
Polar Surface Area: 112 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 411.6±5.0 cm3

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