ChemSpider 2D Image | 3-{(2S,5R,6R)-6-[(2E,4R,6S)-4,6-Dimethyl-2-octen-2-yl]-5-methyltetrahydro-2H-pyran-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-2(1H)-pyridinone | C28H39NO4

3-{(2S,5R,6R)-6-[(2E,4R,6S)-4,6-Dimethyl-2-octen-2-yl]-5-methyltetrahydro-2H-pyran-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-2(1H)-pyridinone

  • Molecular FormulaC28H39NO4
  • Average mass453.614 Da
  • Monoisotopic mass453.287903 Da
  • ChemSpider ID28424544

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

160047-56-3 [RN]
2(1H)-Pyridinone, 4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-3-[(2S,5R,6R)-tetrahydro-5-methyl-6-[(1E,3R,5S)-1,3,5-trimethyl-1-hepten-1-yl]-2H-pyran-2-yl]- [ACD/Index Name]
3-{(2S,5R,6R)-6-[(2E,4R,6S)-4,6-Dimethyl-2-octen-2-yl]-5-methyltetrahydro-2H-pyran-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
3-{(2S,5R,6R)-6-[(2E,4R,6S)-4,6-Dimethyl-2-octen-2-yl]-5-methyltetrahydro-2H-pyran-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-2(1H)-pyridinone [ACD/IUPAC Name]
3-{(2S,5R,6R)-6-[(2E,4R,6S)-4,6-Diméthyl-2-octén-2-yl]-5-méthyltétrahydro-2H-pyran-2-yl}-4-hydroxy-5-(4-hydroxyphényl)-1-méthyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
4-Hydroxy-5-(4-hydroxyphenyl)-1-methyl-3-[(2S,5R,6R)-tetrahydro-5-methyl-6-[(1E,3R,5S)-1,3,5-trimethyl-1-hepten-1-yl]-2H-pyran-2-yl]-2(1H)-pyridinone
[160047-56-3] [RN]
3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
CID 54724817
MFCD20274930
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 591.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.5±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 132.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 29597.26
ACD/KOC (pH 5.5): 41090.45
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 597.34
ACD/KOC (pH 7.4): 829.29
Polar Surface Area: 70 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 405.7±3.0 cm3

Click to predict properties on the Chemicalize site


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