ChemSpider 2D Image | 3-[(E)-2-(2-{6-[(E)-2-(3,4-Dihydroxyphenyl)vinyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)vinyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione | C33H20O13

3-[(E)-2-(2-{6-[(E)-2-(3,4-Dihydroxyphenyl)vinyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)vinyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

  • Molecular FormulaC33H20O13
  • Average mass624.504 Da
  • Monoisotopic mass624.090393 Da
  • ChemSpider ID23279255

  • Double-bond stereo - Double-bond stereo

More details:

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1H,6H-Pyrano[4,3-c][2]benzopyran-1,6-dione, 3-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-8,9-dihydroxy- [ACD/Index Name]
3-[(E)-2-(2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione
3-[(E)-2-(2-{6-[(E)-2-(3,4-Dihydroxyphenyl)vinyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)vinyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromen-1,6-dion [German] [ACD/IUPAC Name]
3-[(E)-2-(2-{6-[(E)-2-(3,4-Dihydroxyphenyl)vinyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)vinyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione [ACD/IUPAC Name]
3-[(E)-2-(2-{6-[(E)-2-(3,4-Dihydroxyphényl)vinyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphényl)vinyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromène-1,6-dione [French] [ACD/IUPAC Name]
3-((1E,17E)-2-(6-((E)-3,4-dihydroxystyryl)-4-hydroxy-2-oxo-2H-pyran-3-yl)-4,5-dihydroxystyryl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
8,9-dihydroxy-3-{6,7-dihydroxy-4-(hispidin-3-yl)styryl}pyrano[4,3-c]isochromen-4-one
CHEMBL221760
inonoblin A
Phelligridin I

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1091.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.9±3.0 kJ/mol
Flash Point: 357.9±27.8 °C
Index of Refraction: 1.863
Molar Refractivity: 153.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 13.69
ACD/KOC (pH 5.5): 132.01
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 128.9±5.0 dyne/cm
Molar Volume: 340.8±5.0 cm3

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