ChemSpider 2D Image | 3-{(2R,5R)-5-Cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxo-4-morpholinyl}-5-(3,3-dimethyl-1-butyn-1-yl)-2-thiophenecarboxylic acid | C24H33NO5S

3-{(2R,5R)-5-Cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxo-4-morpholinyl}-5-(3,3-dimethyl-1-butyn-1-yl)-2-thiophenecarboxylic acid

  • Molecular FormulaC24H33NO5S
  • Average mass447.587 Da
  • Monoisotopic mass447.207947 Da
  • ChemSpider ID35035049
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2-Thiophenecarboxylic acid, 3-[(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxo-4-morpholinyl]-5-(3,3-dimethyl-1-butyn-1-yl)- [ACD/Index Name]
3-{(2R,5R)-5-Cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxo-4-morpholinyl}-5-(3,3-dimethyl-1-butin-1-yl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-{(2R,5R)-5-Cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxo-4-morpholinyl}-5-(3,3-dimethyl-1-butyn-1-yl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
3-{(2r,5r)-5-Cyclohexyl-2-[(2r)-2-Hydroxypropyl]-3-Oxomorpholin-4-Yl}-5-(3,3-Dimethylbut-1-Yn-1-Yl)thiophene-2-Carboxylic Acid
Acide 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxo-4-morpholinyl}-5-(3,3-diméthyl-1-butyn-1-yl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
33H

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 686.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 368.9±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 14.88
ACD/KOC (pH 5.5): 64.43
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 5.45
Polar Surface Area: 115 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 355.2±5.0 cm3

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