ChemSpider 2D Image | (4R,6R)-4,6-Dimethyl-3,7-dioxo-5-nonanyl (2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate | C29H44O8

(4R,6R)-4,6-Dimethyl-3,7-dioxo-5-nonanyl (2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

  • Molecular FormulaC29H44O8
  • Average mass520.655 Da
  • Monoisotopic mass520.303589 Da
  • ChemSpider ID10471802

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3R,4S,6S)-6-(6-Éthyl-3,5-diméthyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-diméthyl-5-oxoheptanoate de (4R,6R)-4,6-diméthyl-3,7-dioxo-5-nonanyle [French] [ACD/IUPAC Name]
(4R,6R)-4,6-Dimethyl-3,7-dioxo-5-nonanyl (2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate [ACD/IUPAC Name]
(4R,6R)-4,6-Dimethyl-3,7-dioxo-5-nonanyl-(2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoat [German] [ACD/IUPAC Name]
4H-Pyran-2-hexanoic acid, 6-ethyl-β-hydroxy-α,γ,ε,3,5-pentamethyl-δ,4-dioxo-, (2R)-2-methyl-1-[(1R)-1-methyl-2-oxobutyl]-3-oxopentyl ester, (αR,βR,γS,εS)- [ACD/Index Name]
baconipyrone C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 667.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±6.0 kJ/mol
Flash Point: 209.3±25.0 °C
Index of Refraction: 1.492
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 384.77
ACD/KOC (pH 5.5): 2466.55
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 384.77
ACD/KOC (pH 7.4): 2466.55
Polar Surface Area: 124 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 477.4±3.0 cm3

Click to predict properties on the Chemicalize site


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