ChemSpider 2D Image | (1R,2S,5R,8S)-5-[(S)-Hydroxy(4-methoxyphenyl)methyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.0~2,7~]undec-6-en-4-one | C20H25NO4

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

  • Molecular FormulaC20H25NO4
  • Average mass343.417 Da
  • Monoisotopic mass343.178345 Da
  • ChemSpider ID30658901

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,5R,8S)-5-[(S)-Hydroxy(4-methoxyphenyl)methyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-on [German] [ACD/IUPAC Name]
(1R,2S,5R,8S)-5-[(S)-Hydroxy(4-methoxyphenyl)methyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one [ACD/IUPAC Name]
(1R,2S,5R,8S)-5-[(S)-Hydroxy(4-méthoxyphényl)méthyl]-1,11,11-triméthyl-3-oxa-6-azatricyclo[6.2.1.02,7]undéc-6-én-4-one [French] [ACD/IUPAC Name]
5,8-Methano-2H-1,4-benzoxazin-2-one, 3,5,6,7,8,8a-hexahydro-3-[(S)-hydroxy(4-methoxyphenyl)methyl]-8,9,9-trimethyl-, (3R,5S,8R,8aS)- [ACD/Index 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: 522.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 269.9±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 92.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.45
ACD/KOC (pH 5.5): 1785.55
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.57
ACD/KOC (pH 7.4): 1793.72
Polar Surface Area: 68 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 259.9±7.0 cm3

Click to predict properties on the Chemicalize site


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