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Search term: IROKAOGBCSMTHR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | smenopyrone | C25H38O5

smenopyrone

  • Molecular FormulaC25H38O5
  • Average mass418.566 Da
  • Monoisotopic mass418.271912 Da
  • ChemSpider ID68003723

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2-[(2R,3S,4S)-4-{(2S,3S)-2-[(2S)-2-Butanyl]-3,5-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl}-3-hydroxy-2-pentanyl]-6-ethyl-3,5-dimethyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-[(2R,3S,4S)-4-{(2S,3S)-2-[(2S)-2-Butanyl]-3,5-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl}-3-hydroxy-2-pentanyl]-6-ethyl-3,5-dimethyl-4H-pyran-4-one [ACD/IUPAC Name]
2-[(2R,3S,4S)-4-{(2S,3S)-2-[(2S)-2-Butanyl]-3,5-diméthyl-4-oxo-3,4-dihydro-2H-pyran-6-yl}-3-hydroxy-2-pentanyl]-6-éthyl-3,5-diméthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 6-[(1S,2S,3R)-3-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-2-hydroxy-1-methylbutyl]-2,3-dihydro-3,5-dimethyl-2-[(1S)-1-methylpropyl]-, (2S,3S)- [ACD/Index Name]
smenopyrone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 544.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 175.4±20.3 °C
Index of Refraction: 1.501
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2431.01
ACD/KOC (pH 5.5): 9228.72
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2431.01
ACD/KOC (pH 7.4): 9228.72
Polar Surface Area: 73 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 399.0±3.0 cm3

Click to predict properties on the Chemicalize site


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