ChemSpider 2D Image | citrifolinoside A | C26H28O14

citrifolinoside A

  • Molecular FormulaC26H28O14
  • Average mass564.492 Da
  • Monoisotopic mass564.147888 Da
  • ChemSpider ID9159803

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 12 defined stereocentres

More details:

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

citrifolinoside A
Methyl (1a'S,2S,3R,4E,5'S,6a'S)-5'-(β-D-glucopyranosyloxy)-3-hydroxy-4-(4-hydroxybenzylidene)-5-oxo-1a',4,5,5',5a',6a'-hexahydro-1b'H,3H-spiro[furan-2,6'-oxireno[3,4]cyclopenta[1,2-c]pyran]-2'-carb oxylate [ACD/IUPAC Name]
Spiro[furan-2(3H),6'(5'H)-oxireno[3,4]cyclopenta[1,2-c]pyran]-2'-carboxylic acid, 5'-(β-D-glucopyranosyloxy)-1'a,1'b,4,5,5'a,6'a-hexahydro-3-hydroxy-4-[(4-hydroxyphenyl)methylene]-5-oxo-, methyl es ter, (1a'S,2S,3R,4E,5'S,6a'S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 905.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.8±3.0 kJ/mol
Flash Point: 305.5±27.8 °C
Index of Refraction: 1.708
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.26
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.18
Polar Surface Area: 214 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 97.1±5.0 dyne/cm
Molar Volume: 328.8±5.0 cm3

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