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

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

  • Molecular FormulaC29H44O8
  • Average mass520.655 Da
  • Monoisotopic mass520.303589 Da
  • ChemSpider ID169417
  • defined stereocentres - 2 of 4 defined stereocentres


More details:






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

(4S,6S)-4,6-Dimethyl-3,7-dioxo-5-nonanyl 6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,2,4-trimethyl-5-oxohexanoate [ACD/IUPAC Name]
(4S,6S)-4,6-Dimethyl-3,7-dioxo-5-nonanyl-6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,2,4-trimethyl-5-oxohexanoat [German] [ACD/IUPAC Name]
4H-Pyran-2-hexanoic acid, 6-ethyl-β-hydroxy-α,α,γ,3,5-pentamethyl-δ,4-dioxo-, (2S)-2-methyl-1-[(1S)-1-methyl-2-oxobutyl]-3-oxopentyl ester [ACD/Index Name]
6-(6-Éthyl-3,5-diméthyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,2,4-triméthyl-5-oxohexanoate de (4S,6S)-4,6-diméthyl-3,7-dioxo-5-nonanyle [French] [ACD/IUPAC Name]
(4S,6S)-4,6-DIMETHYL-3,7-DIOXONONAN-5-YL 6-(6-ETHYL-3,5-DIMETHYL-4-OXO-4H-PYRAN-2-YL)-3-HYDROXY-2,2,4-TRIMETHYL-5-OXOHEXANOATE
123003-47-4 [RN]
baconipyrone C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 667.8±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: 209.4±25.0 °C
Index of Refraction: 1.490
Molar Refractivity: 138.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.90
ACD/KOC (pH 5.5): 2494.62
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 390.90
ACD/KOC (pH 7.4): 2494.61
Polar Surface Area: 124 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 479.1±3.0 cm3

Click to predict properties on the Chemicalize site