ChemSpider 2D Image | (6R,7R)-7-{[(2R)-2-Carboxy-2-(4-hydroxyphenyl)acetyl]amino}-3-(hydroxymethyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C18H18N2O10

(6R,7R)-7-{[(2R)-2-Carboxy-2-(4-hydroxyphenyl)acetyl]amino}-3-(hydroxymethyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC18H18N2O10
  • Average mass422.343 Da
  • Monoisotopic mass422.096130 Da
  • ChemSpider ID107450842

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7R)-7-{[(2R)-2-Carboxy-2-(4-hydroxyphenyl)acetyl]amino}-3-(hydroxymethyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-{[(2R)-2-Carboxy-2-(4-hydroxyphenyl)acetyl]amino}-3-(hydroxymethyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-7-{[(2R)-2-carboxy-2-(4-hydroxyphényl)acétyl]amino}-3-(hydroxyméthyl)-7-méthoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 886.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.0±3.0 kJ/mol
Flash Point: 489.8±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -4.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 100.2±5.0 dyne/cm
Molar Volume: 246.5±5.0 cm3

Click to predict properties on the Chemicalize site


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