ChemSpider 2D Image | Methyl ({2-[(3aR,4R,5R,6aS)-4-[(1E,3S)-4-methyl-3-(tetrahydro-2H-pyran-2-yloxy)-1-octen-1-yl]-5-(tetrahydro-2H-pyran-2-yloxy)-1,3a,4,5,6,6a-hexahydro-2-pentalenyl]-2-propen-1-yl}oxy)acetate | C33H52O7

Methyl ({2-[(3aR,4R,5R,6aS)-4-[(1E,3S)-4-methyl-3-(tetrahydro-2H-pyran-2-yloxy)-1-octen-1-yl]-5-(tetrahydro-2H-pyran-2-yloxy)-1,3a,4,5,6,6a-hexahydro-2-pentalenyl]-2-propen-1-yl}oxy)acetate

  • Molecular FormulaC33H52O7
  • Average mass560.762 Da
  • Monoisotopic mass560.371277 Da
  • ChemSpider ID8274885

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 8 defined stereocentres

More details:

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

({2-[(3aR,4R,5R,6aS)-4-[(1E,3S)-4-Méthyl-3-(tétrahydro-2H-pyran-2-yloxy)-1-octén-1-yl]-5-(tétrahydro-2H-pyran-2-yloxy)-1,3a,4,5,6,6a-hexahydro-2-pentalényl]-2-propén-1-yl}oxy)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-[(3aR,4R,5R,6aS)-1,3a,4,5,6,6a-hexahydro-4-[(1E,3S)-4-methyl-3-[(tetrahydro-2H-pyran-2-yl)oxy]-1-octen-1-yl]-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2-pentalenyl]-2-propen-1-yl]oxy]-, met hyl ester [ACD/Index Name]
Methyl ({2-[(3aR,4R,5R,6aS)-4-[(1E,3S)-4-methyl-3-(tetrahydro-2H-pyran-2-yloxy)-1-octen-1-yl]-5-(tetrahydro-2H-pyran-2-yloxy)-1,3a,4,5,6,6a-hexahydro-2-pentalenyl]-2-propen-1-yl}oxy)acetate [ACD/IUPAC Name]
Methyl-({2-[(3aR,4R,5R,6aS)-4-[(1E,3S)-4-methyl-3-(tetrahydro-2H-pyran-2-yloxy)-1-octen-1-yl]-5-(tetrahydro-2H-pyran-2-yloxy)-1,3a,4,5,6,6a-hexahydro-2-pentalenyl]-2-propen-1-yl}oxy)acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 647.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 266.6±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 156.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18513.34
ACD/KOC (pH 5.5): 39468.62
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18513.34
ACD/KOC (pH 7.4): 39468.62
Polar Surface Area: 72 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 511.6±5.0 cm3

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