ChemSpider 2D Image | (5R,5aR,8aR,9R)-8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninate | C36H39NO11

(5R,5aR,8aR,9R)-8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninate

  • Molecular FormulaC36H39NO11
  • Average mass661.695 Da
  • Monoisotopic mass661.252319 Da
  • ChemSpider ID90632939

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5R,5aR,8aR,9R)-8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninate [ACD/IUPAC Name]
(5R,5aR,8aR,9R)-8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-, (5R,5aR,8aR,9R)-5,5a,6,8,8a,9-hexahydro-8-oxo-9-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-5-yl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-phénylalaninate de (5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-triméthoxyphényl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-5-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 786.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 429.7±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 171.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3331.28
ACD/KOC (pH 5.5): 11563.24
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3330.54
ACD/KOC (pH 7.4): 11560.66
Polar Surface Area: 137 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 490.8±5.0 cm3

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