ChemSpider 2D Image | Methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetoxy-4-(benzyloxy)-8-{[(4-methylphenyl)sulfonyl]methyl}-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate | C28H30O11S

Methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetoxy-4-(benzyloxy)-8-{[(4-methylphenyl)sulfonyl]methyl}-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate

  • Molecular FormulaC28H30O11S
  • Average mass574.596 Da
  • Monoisotopic mass574.150879 Da
  • ChemSpider ID20575124

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2S,3S,4S,5R,8R)-2,3-Diacétoxy-4-(benzyloxy)-8-{[(4-méthylphényl)sulfonyl]méthyl}-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
6-Oxabicyclo[3.2.1]octane-1-carboxylic acid, 2,3-bis(acetyloxy)-8-[[(4-methylphenyl)sulfonyl]methyl]-7-oxo-4-(phenylmethoxy)-, methyl ester, (1S,2S,3S,4S,5R,8R)- [ACD/Index Name]
Methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetoxy-4-(benzyloxy)-8-{[(4-methylphenyl)sulfonyl]methyl}-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2S,3S,4S,5R,8R)-2,3-diacetoxy-4-(benzyloxy)-8-{[(4-methylphenyl)sulfonyl]methyl}-7-oxo-6-oxabicyclo[3.2.1]octan-1-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 720.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.4±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 139.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.45
ACD/KOC (pH 5.5): 731.71
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.45
ACD/KOC (pH 7.4): 731.71
Polar Surface Area: 157 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 412.2±5.0 cm3

Click to predict properties on the Chemicalize site


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