ChemSpider 2D Image | ECHINACIN | C30H26O12

ECHINACIN

  • Molecular FormulaC30H26O12
  • Average mass578.520 Da
  • Monoisotopic mass578.142456 Da
  • ChemSpider ID4944309

  • 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

105815-90-5 [RN]
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-((6-O-(3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-β-D-glucopyranosyl)oxy)-, (E)-
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]- [ACD/Index Name]
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranoside [ACD/IUPAC Name]
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl-6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-[(2E)-3-(4-Hydroxyphényl)-2-propenoyl]-β-D-glucopyranoside de 5-hydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
ECHINACIN
J64J7O64HY
(E)-3-(4-hydroxyphenyl)acrylic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl ester
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-chromenyl]oxy]-2-tetrahydropyranyl]methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 915.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.4±3.0 kJ/mol
Flash Point: 303.4±27.8 °C
Index of Refraction: 1.720
Molar Refractivity: 145.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 26.88
ACD/KOC (pH 5.5): 344.83
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 21.03
Polar Surface Area: 192 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 84.2±3.0 dyne/cm
Molar Volume: 369.5±3.0 cm3

Click to predict properties on the Chemicalize site


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