ChemSpider 2D Image | Methyl {3-hydroxy-2-[(3aR,4R,5R,6aS)-4-[(1E,3S)-4-methyl-3-(tetrahydro-2H-pyran-2-yloxy)-1-octen-6-yn-1-yl]-5-(tetrahydro-2H-pyran-2-yloxy)-1,3a,4,5,6,6a-hexahydro-2-pentalenyl]propoxy}acetate | C33H50O8

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

  • Molecular FormulaC33H50O8
  • Average mass574.745 Da
  • Monoisotopic mass574.350586 Da
  • ChemSpider ID8591168

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 9 defined stereocentres

More details:

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

{3-Hydroxy-2-[(3aR,4R,5R,6aS)-4-[(1E,3S)-4-méthyl-3-(tétrahydro-2H-pyran-2-yloxy)-1-octén-6-yn-1-yl]-5-(tétrahydro-2H-pyran-2-yloxy)-1,3a,4,5,6,6a-hexahydro-2-pentalényl]propoxy}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-6-yn-1-yl]-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2-pentalenyl]-3-hydroxypropoxy]-, methyl ester [ACD/Index Name]
Methyl {3-hydroxy-2-[(3aR,4R,5R,6aS)-4-[(1E,3S)-4-methyl-3-(tetrahydro-2H-pyran-2-yloxy)-1-octen-6-yn-1-yl]-5-(tetrahydro-2H-pyran-2-yloxy)-1,3a,4,5,6,6a-hexahydro-2-pentalenyl]propoxy}acetate [ACD/IUPAC Name]
Methyl-{3-hydroxy-2-[(3aR,4R,5R,6aS)-4-[(1E,3S)-4-methyl-3-(tetrahydro-2H-pyran-2-yloxy)-1-octen-6-in-1-yl]-5-(tetrahydro-2H-pyran-2-yloxy)-1,3a,4,5,6,6a-hexahydro-2-pentalenyl]propoxy}acetat [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: 678.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±6.0 kJ/mol
Flash Point: 207.6±25.0 °C
Index of Refraction: 1.540
Molar Refractivity: 156.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 843.65
ACD/KOC (pH 5.5): 4326.60
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 843.65
ACD/KOC (pH 7.4): 4326.60
Polar Surface Area: 93 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 497.6±5.0 cm3

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