ChemSpider 2D Image | (2R)-2-[3,4-Bis(benzyloxy)-5-chlorophenyl]-2-{[(1R,2R,4S,6R,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.0~2,6~]dec-4-yl]oxy}ethanamine | C34H40ClNO4

(2R)-2-[3,4-Bis(benzyloxy)-5-chlorophenyl]-2-{[(1R,2R,4S,6R,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]dec-4-yl]oxy}ethanamine

  • Molecular FormulaC34H40ClNO4
  • Average mass562.139 Da
  • Monoisotopic mass561.264587 Da
  • ChemSpider ID356322

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R)-2-[3,4-Bis(benzyloxy)-5-chlorophenyl]-2-{[(1R,2R,4S,6R,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]dec-4-yl]oxy}ethanamine [ACD/IUPAC Name]
(2R)-2-[3,4-Bis(benzyloxy)-5-chlorophényl]-2-{[(1R,2R,4S,6R,7R)-1,10,10-triméthyl-3-oxatricyclo[5.2.1.02,6]déc-4-yl]oxy}éthanamine [French] [ACD/IUPAC Name]
(2R)-2-[3,4-Bis(benzyloxy)-5-chlorphenyl]-2-{[(1R,2R,4S,6R,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]dec-4-yl]oxy}ethanamin [German] [ACD/IUPAC Name]
Benzeneethanamine, 3-chloro-β-[[(2S,3aR,4R,7R,7aR)-octahydro-7,8,8-trimethyl-4,7-methanobenzofuran-2-yl]oxy]-4,5-bis(phenylmethoxy)-, (βR)- [ACD/Index Name]

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

NCI60_040056 [DBID]
NSC715991 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 661.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.6±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 159.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 1655.19
ACD/KOC (pH 5.5): 2104.98
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 59920.51
ACD/KOC (pH 7.4): 76203.46
Polar Surface Area: 63 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 453.9±5.0 cm3

Click to predict properties on the Chemicalize site


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