ChemSpider 2D Image | (1R,2R,4S,5S,7s)-7-{[(2S)-3-Hydroxy-2-phenylpropanoyl]oxy}-9-methyl-9-(~3~H_3_)methyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane | C18H21T3NO4

(1R,2R,4S,5S,7s)-7-{[(2S)-3-Hydroxy-2-phenylpropanoyl]oxy}-9-methyl-9-(3H3)methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane

  • Molecular FormulaC18H21T3NO4
  • Average mass324.411 Da
  • Monoisotopic mass324.194672 Da
  • ChemSpider ID26377917
  • Charge - Charge

    defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(1R,2R,4S,5S,7s)-7-{[(2S)-3-Hydroxy-2-phenylpropanoyl]oxy}-9-methyl-9-(3H3)methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan [German] [ACD/IUPAC Name]
(1R,2R,4S,5S,7s)-7-{[(2S)-3-Hydroxy-2-phenylpropanoyl]oxy}-9-methyl-9-(3H3)methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane [ACD/IUPAC Name]
(1R,2R,4S,5S,7s)-7-{[(2S)-3-Hydroxy-2-phénylpropanoyl]oxy}-9-méthyl-9-(3H3)méthyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane [French] [ACD/IUPAC Name]
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-9-(methyl-t3)-, (1R,2R,4S,5S)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.29
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.64
Polar Surface Area: 59 Å2
Polarizability:
Surface Tension:
Molar Volume:

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