ChemSpider 2D Image | xylogranatin C | C29H34O10

xylogranatin C

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID10481488

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(1R,6R)-4-{(R)-Acétoxy[(1R,5R,8aR)-1-(3-furyl)-5-hydroxy-8a-méthyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromén-5-yl]méthyl}-2,2,6-triméthyl-5-oxo-3-cyclohexén-1-yl]acétate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-acetic acid, 4-[(R)-(acetyloxy)[(1R,5R,8aR)-1-(3-furanyl)-3,5,6,7,8,8a-hexahydro-5-hydroxy-8a-methyl-3,6-dioxo-1H-2-benzopyran-5-yl]methyl]-2,2,6-trimethyl-5-oxo-, methyl ester, (1R,6R )- [ACD/Index Name]
Methyl [(1R,6R)-4-{(R)-acetoxy[(1R,5R,8aR)-1-(3-furyl)-5-hydroxy-8a-methyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-5-yl]methyl}-2,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl]acetate [ACD/IUPAC Name]
Methyl-[(1R,6R)-4-{(R)-acetoxy[(1R,5R,8aR)-1-(3-furyl)-5-hydroxy-8a-methyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-5-yl]methyl}-2,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl]acetat [German] [ACD/IUPAC Name]
xylogranatin C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 698.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 376.1±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 135.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.96
ACD/KOC (pH 5.5): 1873.15
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.59
ACD/KOC (pH 7.4): 1870.56
Polar Surface Area: 146 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 412.6±5.0 cm3

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