ChemSpider 2D Image | Methyl (2S)-2-(benzoylamino)-2-{(4R,5R)-2,2-dimethyl-5-[(2E)-7-oxo-2-tridecen-1-yl]-1,3-dioxolan-4-yl}-3-(methoxymethoxy)propanoate | C31H47NO8

Methyl (2S)-2-(benzoylamino)-2-{(4R,5R)-2,2-dimethyl-5-[(2E)-7-oxo-2-tridecen-1-yl]-1,3-dioxolan-4-yl}-3-(methoxymethoxy)propanoate

  • Molecular FormulaC31H47NO8
  • Average mass561.707 Da
  • Monoisotopic mass561.330139 Da
  • ChemSpider ID74047411

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-(Benzoylamino)-2-{(4R,5R)-2,2-diméthyl-5-[(2E)-7-oxo-2-tridécén-1-yl]-1,3-dioxolan-4-yl}-3-(méthoxyméthoxy)propanoate de méthyle [French] [ACD/IUPAC Name]
1,3-Dioxolane-4-acetic acid, α-(benzoylamino)-α-[(methoxymethoxy)methyl]-2,2-dimethyl-5-[(2E)-7-oxo-2-tridecen-1-yl]-, methyl ester, (αS,4R,5R)- [ACD/Index Name]
Methyl (2S)-2-(benzoylamino)-2-{(4R,5R)-2,2-dimethyl-5-[(2E)-7-oxo-2-tridecen-1-yl]-1,3-dioxolan-4-yl}-3-(methoxymethoxy)propanoate [ACD/IUPAC Name]
Methyl-(2S)-2-(benzoylamino)-2-{(4R,5R)-2,2-dimethyl-5-[(2E)-7-oxo-2-tridecen-1-yl]-1,3-dioxolan-4-yl}-3-(methoxymethoxy)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: 689.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 370.5±31.5 °C
Index of Refraction: 1.500
Molar Refractivity: 152.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 7.85
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82171.82
ACD/KOC (pH 5.5): 114693.38
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82153.42
ACD/KOC (pH 7.4): 114667.70
Polar Surface Area: 109 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 519.3±3.0 cm3

Click to predict properties on the Chemicalize site


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