ChemSpider 2D Image | klysimplexin X | C22H38O6

klysimplexin X

  • Molecular FormulaC22H38O6
  • Average mass398.534 Da
  • Monoisotopic mass398.266846 Da
  • ChemSpider ID28185060

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9,12,13-Trihydroxy-6-isopropyl-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadec-3-yl acetate [ACD/IUPAC Name]
(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9,12,13-Trihydroxy-6-isopropyl-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadec-3-yl-acetat [German] [ACD/IUPAC Name]
5,12-Epoxybenzocyclodecene-1,6,9,10-tetrol, tetradecahydro-1,6,10-trimethyl-4-(1-methylethyl)-, 1-acetate, (1R,4R,4aR,5R,6R,9S,10S,12R,12aS)- [ACD/Index Name]
Acétate de (1R,2S,3R,6R,7R,8R,9R,12S,13S)-9,12,13-trihydroxy-6-isopropyl-3,9,13-triméthyl-15-oxatricyclo[6.6.1.02,7]pentadéc-3-yle [French] [ACD/IUPAC Name]
klysimplexin X

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 165.3±23.6 °C
Index of Refraction: 1.535
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.05
ACD/KOC (pH 5.5): 1019.96
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.05
ACD/KOC (pH 7.4): 1019.96
Polar Surface Area: 96 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 340.2±5.0 cm3

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