ChemSpider 2D Image | (5R,6R)-3-{[(Z)-2-Acetamidovinyl]sulfinyl}-6-(2-hydroxy-2-propanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C14H18N2O6S

(5R,6R)-3-{[(Z)-2-Acetamidovinyl]sulfinyl}-6-(2-hydroxy-2-propanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC14H18N2O6S
  • Average mass342.367 Da
  • Monoisotopic mass342.088562 Da
  • ChemSpider ID25064836

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(5R,6R)-3-{[(Z)-2-Acetamidovinyl]sulfinyl}-6-(2-hydroxy-2-propanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(5R,6R)-3-{[(Z)-2-Acetamidovinyl]sulfinyl}-6-(2-hydroxy-2-propanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(Z)-2-(acetylamino)ethenyl]sulfinyl]-6-(1-hydroxy-1-methylethyl)-7-oxo-, (5R,6R)- [ACD/Index Name]
Acide (5R,6R)-3-{[(Z)-2-acétamidovinyl]sulfinyl}-6-(2-hydroxy-2-propanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1206945/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 691.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.9±6.0 kJ/mol
Flash Point: 372.2±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -3.43
ACD/LogD (pH 5.5): -3.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 85.0±5.0 dyne/cm
Molar Volume: 220.3±5.0 cm3

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