ChemSpider 2D Image | {2-[(2S,3R,5R,6S)-6-Ethyl-3-isopropenyl-5-(4-methylphenyl)tetrahydro-2H-pyran-2-yl]-4-phenoxyphenoxy}acetic acid | C31H34O5

{2-[(2S,3R,5R,6S)-6-Ethyl-3-isopropenyl-5-(4-methylphenyl)tetrahydro-2H-pyran-2-yl]-4-phenoxyphenoxy}acetic acid

  • Molecular FormulaC31H34O5
  • Average mass486.599 Da
  • Monoisotopic mass486.240631 Da
  • ChemSpider ID113604479

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{2-[(2S,3R,5R,6S)-6-Ethyl-3-isopropenyl-5-(4-methylphenyl)tetrahydro-2H-pyran-2-yl]-4-phenoxyphenoxy}acetic acid [ACD/IUPAC Name]
{2-[(2S,3R,5R,6S)-6-Ethyl-3-isopropenyl-5-(4-methylphenyl)tetrahydro-2H-pyran-2-yl]-4-phenoxyphenoxy}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[2-[(2S,3R,5R,6S)-6-ethyltetrahydro-3-(1-methylethenyl)-5-(4-methylphenyl)-2H-pyran-2-yl]-4-phenoxyphenoxy]- [ACD/Index Name]
Acide {2-[(2S,3R,5R,6S)-6-éthyl-3-isopropényl-5-(4-méthylphényl)tétrahydro-2H-pyran-2-yl]-4-phénoxyphénoxy}acétique [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 634.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 203.8±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 140.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 583.46
ACD/KOC (pH 5.5): 731.30
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 28.45
ACD/KOC (pH 7.4): 35.65
Polar Surface Area: 65 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 431.0±3.0 cm3

Click to predict properties on the Chemicalize site


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