ChemSpider 2D Image | (2S,4R)-4-(Hydroxymethyl)-6-iodo-8-phenyl-3H-spiro[bicyclo[2.2.2]oct-5-ene-2,2'-oxiran]-3-one | C16H15IO3

(2S,4R)-4-(Hydroxymethyl)-6-iodo-8-phenyl-3H-spiro[bicyclo[2.2.2]oct-5-ene-2,2'-oxiran]-3-one

  • Molecular FormulaC16H15IO3
  • Average mass382.193 Da
  • Monoisotopic mass382.006592 Da
  • ChemSpider ID23337000

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2S,4R)-4-(Hydroxymethyl)-6-iodo-8-phenyl-3H-spiro[bicyclo[2.2.2]oct-5-ene-2,2'-oxiran]-3-one [ACD/IUPAC Name]
Spiro[bicyclo[2.2.2]oct-5-ene-2,2'-oxiran]-3-one, 4-(hydroxymethyl)-6-iodo-8-phenyl-, (2S,4R)- [ACD/Index Name]
(2'S,4R)-4-(hydroxymethyl)-2-iodo-5-phenylspiro[bicyclo[2.2.2]oct[2]ene-7,2'-oxiran]-8-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506462/

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

Density: 1.8±0.1 g/cm3
Boiling Point: 502.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 257.8±30.1 °C
Index of Refraction: 1.704
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.67
ACD/KOC (pH 5.5): 657.45
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.67
ACD/KOC (pH 7.4): 657.45
Polar Surface Area: 50 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 213.6±5.0 cm3

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