ChemSpider 2D Image | (1S,2R,5S,8R)-5-[(R)-(2-Fluorophenyl)(hydroxy)methyl]-8,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.0~2,7~]undec-6-en-4-one | C19H22FNO3

(1S,2R,5S,8R)-5-[(R)-(2-Fluorophenyl)(hydroxy)methyl]-8,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one

  • Molecular FormulaC19H22FNO3
  • Average mass331.381 Da
  • Monoisotopic mass331.158386 Da
  • ChemSpider ID30658899

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,5S,8R)-5-[(R)-(2-Fluorophenyl)(hydroxy)methyl]-8,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one [ACD/IUPAC Name]
(1S,2R,5S,8R)-5-[(R)-(2-Fluorophényl)(hydroxy)méthyl]-8,11,11-triméthyl-3-oxa-6-azatricyclo[6.2.1.02,7]undéc-6-én-4-one [French] [ACD/IUPAC Name]
(1S,2R,5S,8R)-5-[(R)-(2-Fluorphenyl)(hydroxy)methyl]-8,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-on [German] [ACD/IUPAC Name]
5,8-Methano-2H-1,4-benzoxazin-2-one, 3-[(R)-(2-fluorophenyl)hydroxymethyl]-3,5,6,7,8,8a-hexahydro-5,9,9-trimethyl-, (3S,5R,8S,8aR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 482.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.6±27.3 °C
Index of Refraction: 1.636
Molar Refractivity: 86.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.00
ACD/KOC (pH 5.5): 1799.46
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.82
ACD/KOC (pH 7.4): 1805.39
Polar Surface Area: 59 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 241.2±7.0 cm3

Click to predict properties on the Chemicalize site


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