ChemSpider 2D Image | (2R,6E)-2,5-Dihydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)-2-propen-1-ylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(
hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-cyclohexene-1,3-dione | C27H32O16

(2R,6E)-2,5-Dihydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)-2-propen-1-ylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-( hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-cyclohexene-1,3-dione

  • Molecular FormulaC27H32O16
  • Average mass612.533 Da
  • Monoisotopic mass612.169006 Da
  • ChemSpider ID4947638
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(2R,6E)-2,5-Dihydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)-2-propen-1-yliden]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(h ydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-cyclohexen-1,3-dion [German] [ACD/IUPAC Name]
(2R,6E)-2,5-Dihydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)-2-propen-1-ylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-( hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-cyclohexene-1,3-dione [ACD/IUPAC Name]
(2R,6E)-2,5-Dihydroxy-6-[(2E)-1-hydroxy-3-(4-hydroxyphényl)-2-propén-1-ylidène]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-( hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-4-cyclohexène-1,3-dione [French] [ACD/IUPAC Name]
(6E)-2,5-DIHYDROXY-6-[(2E)-1-HYDROXY-3-(4-HYDROXYPHENYL)PROP-2-EN-1-YLIDENE]-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]CYCLOHEX-4-ENE-1,3-DIONE
146087-19-6 [RN]
2,5-Cyclohexadien-1-one, 2,4-di-β-D-glucopyranosyl-3,4,5-trihydroxy-6-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-
2,5-Cyclohexadien-1-one,2,4-di-b-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-
78281-02-4 [RN]
Hydroxysafflor yellow A
hydroxysafflor-yellow-A
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 926.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.1±3.0 kJ/mol
Flash Point: 304.5±27.8 °C
Index of Refraction: 1.792
Molar Refractivity: 141.1±0.3 cm3
#H bond acceptors: 16
#H bond donors: 12
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 295 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 135.0±3.0 dyne/cm
Molar Volume: 332.7±3.0 cm3

Click to predict properties on the Chemicalize site






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