ChemSpider 2D Image | Datiscin | C27H30O15

Datiscin

  • Molecular FormulaC27H30O15
  • Average mass594.518 Da
  • Monoisotopic mass594.158447 Da
  • ChemSpider ID8229767

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

16310-92-2 [RN]
4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(2-hydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-2-(2-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside
5,7-Dihydroxy-2-(2-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside [ACD/IUPAC Name]
5,7-Dihydroxy-2-(2-hydroxyphenyl)-4-oxo-4H-chromen-3-yl-6-O-(6-desoxy-α-L-mannopyranosyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-(6-Désoxy-α-L-mannopyranosyl)-β-D-glucopyranoside de 5,7-dihydroxy-2-(2-hydroxyphényl)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
Datiscetin-3-O-rutinoside
Datiscin
5,7-dihydroxy-2-(2-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Datc-3-Glc-6pp-Rha
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 929.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 141.6±3.0 kJ/mol
    Flash Point: 308.5±27.8 °C
    Index of Refraction: 1.744
    Molar Refractivity: 136.6±0.4 cm3
    #H bond acceptors: 15
    #H bond donors: 9
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 3
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.58
    ACD/LogD (pH 7.4): -1.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 245 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 114.0±5.0 dyne/cm
    Molar Volume: 337.4±5.0 cm3

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