ChemSpider 2D Image | Methyl 3-(benzyloxy)-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]propanoate | C38H56O7

Methyl 3-(benzyloxy)-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]propanoate

  • Molecular FormulaC38H56O7
  • Average mass624.847 Da
  • Monoisotopic mass624.402588 Da
  • ChemSpider ID8276004

  • 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

2-Pentaleneacetic acid, 1,3a,4,5,6,6a-hexahydro-4-[(1E,3S)-4-methyl-3-[(tetrahydro-2H-pyran-2-yl)oxy]-1-octen-1-yl]-α-[(phenylmethoxy)methyl]-5-[(tetrahydro-2H-pyran-2-yl)oxy]-, methyl ester, (3aR ,4R,5R,6aS)- [ACD/Index Name]
3-(Benzyloxy)-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]propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(benzyloxy)-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]propanoate [ACD/IUPAC Name]
Methyl-3-(benzyloxy)-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]propanoat [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: 696.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 282.6±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 176.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 216785.16
ACD/KOC (pH 5.5): 229670.63
ACD/LogD (pH 7.4): 7.32
ACD/BCF (pH 7.4): 216785.16
ACD/KOC (pH 7.4): 229670.63
Polar Surface Area: 72 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 559.1±5.0 cm3

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