ChemSpider 2D Image | {3-(Benzyloxy)-2-[(3aS,5R,6R,6aS)-6-[(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}acetic acid | C39H54O8

{3-(Benzyloxy)-2-[(3aS,5R,6R,6aS)-6-[(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}acetic acid

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID8230605

  • 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-(Benzyloxy)-2-[(3aS,5R,6R,6aS)-6-[(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}essigsäure [German] [ACD/IUPAC Name]
{3-(Benzyloxy)-2-[(3aS,5R,6R,6aS)-6-[(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}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[2-[(3aS,5R,6R,6aS)-1,3a,4,5,6,6a-hexahydro-6-[(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-(phenylmethoxy)pro poxy]- [ACD/Index Name]
Acide {3-(benzyloxy)-2-[(3aS,5R,6R,6aS)-6-[(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}acétique [French] [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: 758.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 227.3±26.4 °C
Index of Refraction: 1.565
Molar Refractivity: 180.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 90.89
ACD/KOC (pH 5.5): 229.65
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 2.94
ACD/KOC (pH 7.4): 7.43
Polar Surface Area: 93 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 555.6±5.0 cm3

Click to predict properties on the Chemicalize site


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