ChemSpider 2D Image | (4R)-3,4,5-Trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tet rahydro-2H-pyran-2-yl]-2,5-cyclohexadien-1-one | C27H32O16

(4R)-3,4,5-Trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tet rahydro-2H-pyran-2-yl]-2,5-cyclohexadien-1-one

  • Molecular FormulaC27H32O16
  • Average mass612.533 Da
  • Monoisotopic mass612.169006 Da
  • ChemSpider ID32696764

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(4R)-3,4,5-Trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tet rahydro-2H-pyran-2-yl]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(4R)-3,4,5-Trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tet rahydro-2H-pyran-2-yl]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
(4R)-3,4,5-Trihydroxy-2-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tét rahydro-2H-pyran-2-yl]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
(R)-3,4,5-trihydroxy-2-((E)-3-(4-hydroxyphenyl)acryloyl)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)cyclohexa-2,5-dien-1-one
146087-19-6 [RN]
2,4-di-b-D-Glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-2,5-cyclohexadien-1-one
78281-02-4 [RN]
Hydroxysafflor yellow A
MFCD08435942 [MDL number]
Safflomin A

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 1015.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 155.4±3.0 kJ/mol
    Flash Point: 334.0±27.8 °C
    Index of Refraction: 1.797
    Molar Refractivity: 141.0±0.3 cm3
    #H bond acceptors: 16
    #H bond donors: 12
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 3
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.43
    ACD/LogD (pH 7.4): -2.43
    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: 138.0±3.0 dyne/cm
    Molar Volume: 330.8±3.0 cm3

    Click to predict properties on the Chemicalize site


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