ChemSpider 2D Image | Gaertneroside | C26H28O13

Gaertneroside

  • Molecular FormulaC26H28O13
  • Average mass548.493 Da
  • Monoisotopic mass548.153015 Da
  • ChemSpider ID8590535

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

Gaertneroside
Methyl (1S,4aS,7R,7aS)-1-(β-D-glucopyranosyloxy)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate [ACD/IUPAC Name]
Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-4a,7a-dihydro-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-, methyl ester, (1S,4aS,7R,7aS)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 878.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.7±3.0 kJ/mol
Flash Point: 296.3±27.8 °C
Index of Refraction: 1.696
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -3.44
ACD/LogD (pH 5.5): -2.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 91.7±5.0 dyne/cm
Molar Volume: 333.7±5.0 cm3

Click to predict properties on the Chemicalize site


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