Found 2 results

Search term: SCSMSRAVTAJQAU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (5xi)-5-Deoxy-1,2-O-isopropylidene-3-O-methyl-5-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-alpha-D-xylo-hexofuranuronic acid | C16H27NO8

(5ξ)-5-Deoxy-1,2-O-isopropylidene-3-O-methyl-5-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-α-D-xylo-hexofuranuronic acid

  • Molecular FormulaC16H27NO8
  • Average mass361.388 Da
  • Monoisotopic mass361.173676 Da
  • ChemSpider ID29323652

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(5ξ)-5-Deoxy-1,2-O-isopropylidene-3-O-methyl-5-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-α-D-xylo-hexofuranuronic acid [ACD/IUPAC Name]
(5ξ)-5-Desoxy-1,2-O-isopropyliden-3-O-methyl-5-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-α-D-xylo-hexofuranuronsäure [German] [ACD/IUPAC Name]
Acide (5ξ)-5-désoxy-1,2-O-isopropylidène-3-O-méthyl-5-[({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)méthyl]-α-D-xylo-hexofuranuronique [French] [ACD/IUPAC Name]
α-D-xylo-Hexofuranuronic acid, 5-deoxy-5-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-3-O-methyl-1,2-O-(1-methylethylidene)-, (5ξ)- [ACD/Index Name]
2-[(3aR,5R,6S,6aR)-6-Methoxy-2,2-dimethylperhydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(tert-butoxycarbonyl)amino]propanoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.2±6.0 kJ/mol
Flash Point: 252.0±28.7 °C
Index of Refraction: 1.509
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.20
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 288.2±5.0 cm3

Click to predict properties on the Chemicalize site


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