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

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

  • Molecular FormulaC33H52O7
  • Average mass560.762 Da
  • Monoisotopic mass560.371277 Da
  • ChemSpider ID8274884

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

{[(2Z)-2-{(3aS,5R,6R,6aS)-5-(Tétrahydro-2H-pyran-2-yloxy)-6-[(1E,3S)-3-(tétrahydro-2H-pyran-2-yloxy)-1-octén-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalényl}-2-butén-1-yl]oxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(2Z)-2-[(3aS,5R,6R,6aS)-1,3a,4,5,6,6a-hexahydro-5-[(tetrahydro-2H-pyran-2-yl)oxy]-6-[(1E,3S)-3-[(tetrahydro-2H-pyran-2-yl)oxy]-1-octen-1-yl]-2-pentalenyl]-2-buten-1-yl]oxy]-, methyl e ster [ACD/Index Name]
Methyl {[(2Z)-2-{(3aS,5R,6R,6aS)-5-(tetrahydro-2H-pyran-2-yloxy)-6-[(1E,3S)-3-(tetrahydro-2H-pyran-2-yloxy)-1-octen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}-2-buten-1-yl]oxy}acetate [ACD/IUPAC Name]
Methyl-{[(2Z)-2-{(3aS,5R,6R,6aS)-5-(tetrahydro-2H-pyran-2-yloxy)-6-[(1E,3S)-3-(tetrahydro-2H-pyran-2-yloxy)-1-octen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}-2-buten-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: 650.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 267.8±31.5 °C
Index of Refraction: 1.526
Molar Refractivity: 156.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32112.30
ACD/KOC (pH 5.5): 58540.90
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32112.30
ACD/KOC (pH 7.4): 58540.90
Polar Surface Area: 72 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 509.1±5.0 cm3

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