ChemSpider 2D Image | Methyl (1S,3S,9R,12S,13S)-9-isopropenyl-1-methyl-5,11,14-trioxo-4,16-dioxatricyclo[11.2.1.1~3,6~]heptadec-6(17)-ene-12-carboxylate | C21H26O7

Methyl (1S,3S,9R,12S,13S)-9-isopropenyl-1-methyl-5,11,14-trioxo-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-12-carboxylate

  • Molecular FormulaC21H26O7
  • Average mass390.427 Da
  • Monoisotopic mass390.167847 Da
  • ChemSpider ID40256862

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3S,9R,12S,13S)-9-Isopropényl-1-méthyl-5,11,14-trioxo-4,16-dioxatricyclo[11.2.1.13,6]heptadéc-6(17)-ène-12-carboxylate de méthyle [French] [ACD/IUPAC Name]
4,16-Dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-12-carboxylic acid, 1-methyl-9-(1-methylethenyl)-5,11,14-trioxo-, methyl ester, (1S,3S,9R,12S,13S)- [ACD/Index Name]
Methyl (1S,3S,9R,12S,13S)-9-isopropenyl-1-methyl-5,11,14-trioxo-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-12-carboxylate [ACD/IUPAC Name]
Methyl-(1S,3S,9R,12S,13S)-9-isopropenyl-1-methyl-5,11,14-trioxo-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-en-12-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 254.3±30.2 °C
Index of Refraction: 1.536
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.68
ACD/KOC (pH 5.5): 202.17
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.60
ACD/KOC (pH 7.4): 200.69
Polar Surface Area: 96 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 314.4±5.0 cm3

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