ChemSpider 2D Image | (E)-[(2E)-3-(3,4-Dihydroxyphenyl)-1-hydroxy-2-propen-1-ylidene]{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl }oxonium | C31H29O14

(E)-[(2E)-3-(3,4-Dihydroxyphenyl)-1-hydroxy-2-propen-1-ylidene]{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl }oxonium

  • Molecular FormulaC31H29O14
  • Average mass625.553 Da
  • Monoisotopic mass625.155212 Da
  • ChemSpider ID30780064

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(E)-[(2E)-3-(3,4-Dihydroxyphenyl)-1-hydroxy-2-propen-1-yliden]{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl} oxonium [German] [ACD/IUPAC Name]
(E)-[(2E)-3-(3,4-Dihydroxyphenyl)-1-hydroxy-2-propen-1-ylidene]{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl }oxonium [ACD/IUPAC Name]
(E)-[(2E)-3-(3,4-Dihydroxyphényl)-1-hydroxy-2-propén-1-ylidène]{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxy-3-méthoxyphényl)-5-oxo-5H-chromén-3-yl]oxy}tétrahydro-2H-pyran-2-yl]méthyl }oxonium [French] [ACD/IUPAC Name]
3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ4-chromen-1-ylium
Peonidin 3-(6''-caffeoyl-glucoside)

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 216 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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