ChemSpider 2D Image | 3-Methylbutyl (1S,5R,7R)-4-oxo-3-(2-thienylmethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate | C19H23NO4S

3-Methylbutyl (1S,5R,7R)-4-oxo-3-(2-thienylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

  • Molecular FormulaC19H23NO4S
  • Average mass361.455 Da
  • Monoisotopic mass361.134766 Da
  • ChemSpider ID25024554

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,5R,7R)-4-Oxo-3-(2-thiénylméthyl)-10-oxa-3-azatricyclo[5.2.1.01,5]déc-8-ène-6-carboxylate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3a,6-Epoxy-3aH-isoindole-7-carboxylic acid, 1,2,3,6,7,7a-hexahydro-1-oxo-2-(2-thienylmethyl)-, 3-methylbutyl ester, (3aS,6R,7aR)- [ACD/Index Name]
3-Methylbutyl (1S,5R,7R)-4-oxo-3-(2-thienylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate [ACD/IUPAC Name]
3-Methylbutyl-(1S,5R,7R)-4-oxo-3-(2-thienylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-6-carboxylat [German] [ACD/IUPAC 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: 524.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.77
ACD/KOC (pH 5.5): 1082.50
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.77
ACD/KOC (pH 7.4): 1082.50
Polar Surface Area: 84 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 278.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement