ChemSpider 2D Image | khayanoside | C33H44O13

khayanoside

  • Molecular FormulaC33H44O13
  • Average mass648.695 Da
  • Monoisotopic mass648.278198 Da
  • ChemSpider ID9290074

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1aS,4S,4aS,7R,8R,8aR)-4-(3-Furyl)-7-{(1R,6R)-6-[(β-D-glucopyranosyloxy)méthyl]-1,5,5-triméthyl-4-oxo-2-cyclohexén-1-yl}-4a,8-diméthyl-2-oxooctahydrooxiréno[d]isochromène-8-carboxylate de méthyle [French] [ACD/IUPAC Name]
khayanoside
Methyl (1aS,4S,4aS,7R,8R,8aR)-4-(3-furyl)-7-{(1R,6R)-6-[(β-D-glucopyranosyloxy)methyl]-1,5,5-trimethyl-4-oxo-2-cyclohexen-1-yl}-4a,8-dimethyl-2-oxooctahydrooxireno[d]isochromene-8-carboxylate [ACD/IUPAC Name]
Methyl-(1aS,4S,4aS,7R,8R,8aR)-4-(3-furyl)-7-{(1R,6R)-6-[(β-D-glucopyranosyloxy)methyl]-1,5,5-trimethyl-4-oxo-2-cyclohexen-1-yl}-4a,8-dimethyl-2-oxooctahydrooxireno[d]isochromen-8-carboxylat [German] [ACD/IUPAC Name]
Oxireno[d][2]benzopyran-8-carboxylic acid, 4-(3-furanyl)-7-[(1R,6R)-6-[(β-D-glucopyranosyloxy)methyl]-1,5,5-trimethyl-4-oxo-2-cyclohexen-1-yl]octahydro-4a,8-dimethyl-2-oxo-, methyl ester, (1aS,4S,4 aS,7R,8R,8aR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 428.3±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 158.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 49.61
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 49.61
Polar Surface Area: 195 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 460.0±5.0 cm3

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