ChemSpider 2D Image | Diethyl [(3R)-2-[(1E,3S)-3-acetoxy-1-octen-1-yl]-3-(2-{[(2S)-1-methoxy-4-methyl-1-oxo-2-pentanyl]amino}ethyl)-4-oxocyclopentyl]malonate | C31H51NO9

Diethyl [(3R)-2-[(1E,3S)-3-acetoxy-1-octen-1-yl]-3-(2-{[(2S)-1-methoxy-4-methyl-1-oxo-2-pentanyl]amino}ethyl)-4-oxocyclopentyl]malonate

  • Molecular FormulaC31H51NO9
  • Average mass581.738 Da
  • Monoisotopic mass581.356384 Da
  • ChemSpider ID8591293

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres

More details:

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

[(3R)-2-[(1E,3S)-3-Acétoxy-1-octén-1-yl]-3-(2-{[(2S)-1-méthoxy-4-méthyl-1-oxo-2-pentanyl]amino}éthyl)-4-oxocyclopentyl]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [(3R)-2-[(1E,3S)-3-acetoxy-1-octen-1-yl]-3-(2-{[(2S)-1-methoxy-4-methyl-1-oxo-2-pentanyl]amino}ethyl)-4-oxocyclopentyl]malonate [ACD/IUPAC Name]
Diethyl-[(3R)-2-[(1E,3S)-3-acetoxy-1-octen-1-yl]-3-(2-{[(2S)-1-methoxy-4-methyl-1-oxo-2-pentanyl]amino}ethyl)-4-oxocyclopentyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[(3R)-2-[(1E,3S)-3-(acetyloxy)-1-octen-1-yl]-3-[2-[[(1S)-1-(methoxycarbonyl)-3-methylbutyl]amino]ethyl]-4-oxocyclopentyl]-, diethyl ester [ACD/Index 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: 625.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.1±31.5 °C
Index of Refraction: 1.499
Molar Refractivity: 156.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 142.57
ACD/KOC (pH 5.5): 395.62
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4411.22
ACD/KOC (pH 7.4): 12240.28
Polar Surface Area: 134 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 531.8±3.0 cm3

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