ChemSpider 2D Image | [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (2E)-3-(3,4-dihyd roxyphenyl)acrylate | C29H34O15

[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (2E)-3-(3,4-dihyd roxyphenyl)acrylate

  • Molecular FormulaC29H34O15
  • Average mass622.571 Da
  • Monoisotopic mass622.189758 Da
  • ChemSpider ID23327074

  • 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

(2E)-3-(3,4-Dihydroxyphényl)acrylate de [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphényl)-7-hydroxy-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}hexahydro-4aH-pyrano[2,3-b][ 1,4]dioxin-6-yl]méthyle [French] [ACD/IUPAC Name]
[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (2E)-3-(3,4-dihyd roxyphenyl)acrylate [ACD/IUPAC Name]
[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-6-yl]methyl-(2E)-3-(3,4-dihyd roxyphenyl)acrylat [German] [ACD/IUPAC Name]
[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (non-preferred name)
[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (non-preferred name)
221895-09-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL402471/
isocrenatoside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 930.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.8±3.0 kJ/mol
Flash Point: 304.0±27.8 °C
Index of Refraction: 1.700
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.09
ACD/KOC (pH 5.5): 141.39
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.85
ACD/KOC (pH 7.4): 136.70
Polar Surface Area: 234 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 97.6±5.0 dyne/cm
Molar Volume: 379.1±5.0 cm3

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