ChemSpider 2D Image | Methyl {2-[(3aS,5R,6R,6aS)-6-[(1E,3R)-4,4-dimethyl-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]-3-hydroxypropoxy}acetate | C34H56O8

Methyl {2-[(3aS,5R,6R,6aS)-6-[(1E,3R)-4,4-dimethyl-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]-3-hydroxypropoxy}acetate

  • Molecular FormulaC34H56O8
  • Average mass592.804 Da
  • Monoisotopic mass592.397522 Da
  • ChemSpider ID8206944

  • 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-[(3aS,5R,6R,6aS)-6-[(1E,3R)-4,4-Diméthyl-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]-3-hydroxypropoxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[2-[(3aS,5R,6R,6aS)-6-[(1E,3R)-4,4-dimethyl-3-[(tetrahydro-2H-pyran-2-yl)oxy]-1-octen-1-yl]-1,3a,4,5,6,6a-hexahydro-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2-pentalenyl]-3-hydroxypropoxy]-, m ethyl ester [ACD/Index Name]
Methyl {2-[(3aS,5R,6R,6aS)-6-[(1E,3R)-4,4-dimethyl-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]-3-hydroxypropoxy}acetate [ACD/IUPAC Name]
Methyl-{2-[(3aS,5R,6R,6aS)-6-[(1E,3R)-4,4-dimethyl-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]-3-hydroxypropoxy}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: 674.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.3±6.0 kJ/mol
Flash Point: 202.3±25.0 °C
Index of Refraction: 1.526
Molar Refractivity: 162.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5078.92
ACD/KOC (pH 5.5): 15638.09
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5078.92
ACD/KOC (pH 7.4): 15638.09
Polar Surface Area: 93 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 530.2±5.0 cm3

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