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Search term: KNQLJVWKKYEBCU-PMXSCFQLSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1S,3R,4S,5R,6R,7S)-7-(Butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol | C11H21NO4

(1S,3R,4S,5R,6R,7S)-7-(Butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol

  • Molecular FormulaC11H21NO4
  • Average mass231.289 Da
  • Monoisotopic mass231.147064 Da
  • ChemSpider ID24641496

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3R,4S,5R,6R,7S)-7-(Butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-4,5-diol [German] [ACD/IUPAC Name]
(1S,3R,4S,5R,6R,7S)-7-(Butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol [ACD/IUPAC Name]
(1S,3R,4S,5R,6R,7S)-7-(Butylamino)-3-(hydroxyméthyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol [French] [ACD/IUPAC Name]
2-Oxabicyclo[4.1.0]heptane-4,5-diol, 7-(butylamino)-3-(hydroxymethyl)-, (1S,3R,4S,5R,6R,7S)- [ACD/Index 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: 413.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±6.0 kJ/mol
Flash Point: 204.0±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -2.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.86
Polar Surface Area: 82 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 183.2±5.0 cm3

Click to predict properties on the Chemicalize site


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