ChemSpider 2D Image | (6R,7R,8S)-2-(3,4-Dihydroxyphenyl)-6-(hydroxymethyl)-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-7-yl (2E)-3-(3,4-dihydroxyphenyl)
acrylate | C29H34O15

(6R,7R,8S)-2-(3,4-Dihydroxyphenyl)-6-(hydroxymethyl)-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-7-yl (2E)-3-(3,4-dihydroxyphenyl) acrylate

  • Molecular FormulaC29H34O15
  • Average mass622.571 Da
  • Monoisotopic mass622.189758 Da
  • ChemSpider ID4947637
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 11 defined stereocentres


More details:






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

(2E)-3-(3,4-Dihydroxyphényl)acrylate de (6R,7R,8S)-2-(3,4-dihydroxyphényl)-6-(hydroxyméthyl)-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-7-yle [French] [ACD/IUPAC Name]
(6R,7R,8S)-2-(3,4-Dihydroxyphenyl)-6-(hydroxymethyl)-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-7-yl (2E)-3-(3,4-dihydroxyphenyl) acrylate [ACD/IUPAC Name]
(6R,7R,8S)-2-(3,4-Dihydroxyphenyl)-6-(hydroxymethyl)-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-7-yl-(2E)-3-(3,4-dihydroxyphenyl) acrylat [German] [ACD/IUPAC Name]
1',2'-(3,4-Dihydroxyphenyl-α,β-dioxoethanol)-4'-O-caffeoyl-O-rhamnopyranosyl-1-3-O-glucopyranoside
145985-09-7 [RN]
Crenatoside
β-D-Glucopyranose, 3-O-(6-deoxy-α-L-mannopyranosyl)-1,2-O-(2-(3,4-dihydroxyphenyl)-1,2-ethanediyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (1(S),4(E))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 890.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.6±3.0 kJ/mol
Flash Point: 290.4±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: 3.36
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.18
ACD/KOC (pH 5.5): 96.89
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 93.66
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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