ChemSpider 2D Image | 3,4,6,7-Tetrahydroxy-2-(hydroxymethyl)-8-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-9-oxo-3,4,4a,6,9,9b-hexahydro-2H-pyrano[3,2-b][1]benzofuran-6-yl beta-D-glucopyranoside | C27H30O16

3,4,6,7-Tetrahydroxy-2-(hydroxymethyl)-8-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-9-oxo-3,4,4a,6,9,9b-hexahydro-2H-pyrano[3,2-b][1]benzofuran-6-yl β-D-glucopyranoside

  • Molecular FormulaC27H30O16
  • Average mass610.518 Da
  • Monoisotopic mass610.153381 Da
  • ChemSpider ID28536745

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 11 defined stereocentres

More details:

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

3,4,6,7-Tetrahydroxy-2-(hydroxymethyl)-8-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-9-oxo-3,4,4a,6,9,9b-hexahydro-2H-pyrano[3,2-b][1]benzofuran-6-yl β-D-glucopyranoside [ACD/IUPAC Name]
3,4,6,7-Tetrahydroxy-2-(hydroxymethyl)-8-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-9-oxo-3,4,4a,6,9,9b-hexahydro-2H-pyrano[3,2-b][1]benzofuran-6-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
9H-Pyrano[3,2-b]benzofuran-9-one, 6-(β-D-glucopyranosyloxy)-2,3,4,4a,6,9b-hexahydro-3,4,6,7-tetrahydroxy-2-(hydroxymethyl)-8-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
β-D-Glucopyranoside de 3,4,6,7-tétrahydroxy-2-(hydroxyméthyl)-8-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-9-oxo-3,4,4a,6,9,9b-hexahydro-2H-pyrano[3,2-b][1]benzofuran-6-yle [French] [ACD/IUPAC Name]
[85532-77-0] [RN]
3,4,6,7-Tetrahydroxy-2-(hydroxymethyl)-8-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-9-oxo-3,4,4a,6,9,9b-hexahydro-2H-pyrano[3,2-b][1]benzo[b]furan-6-yl β-D-glucopyranoside
85532-77-0 [RN]
MFCD01749359 [MDL number]
Safflor Yellow A

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1017.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.7±3.0 kJ/mol
Flash Point: 336.7±27.8 °C
Index of Refraction: 1.760
Molar Refractivity: 137.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.85
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 124.0±5.0 dyne/cm
Molar Volume: 333.0±5.0 cm3

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