ChemSpider 2D Image | 6-[(2R,5R)-5-(1,3-Benzodioxol-5-yl)-1,4-dioxan-2-yl]-1,3-benzodioxol-5-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside | C36H46O22

6-[(2R,5R)-5-(1,3-Benzodioxol-5-yl)-1,4-dioxan-2-yl]-1,3-benzodioxol-5-yl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->6)]-β-D-glucopyranoside

  • Molecular FormulaC36H46O22
  • Average mass830.737 Da
  • Monoisotopic mass830.248047 Da
  • ChemSpider ID9753486
  • defined stereocentres - 17 of 17 defined stereocentres


More details:






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

6-[(2R,5R)-5-(1,3-Benzodioxol-5-yl)-1,4-dioxan-2-yl]-1,3-benzodioxol-5-yl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->6)]-β-D-glucopyranoside [ACD/IUPAC Name]
6-[(2R,5R)-5-(1,3-Benzodioxol-5-yl)-1,4-dioxan-2-yl]-1,3-benzodioxol-5-yl-β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->6)]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, 6-[(2R,5R)-5-(1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-1,3-benzodioxol-5-yl O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->6)]- [ACD/Index Name]
β-D-Glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->6)]-β-D-glucopyranoside de 6-[(2R,5R)-5-(1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-1,3-benzodioxol-5-yle [French] [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxa
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
n-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Sesaminol 2-O-triglucoside
Sesaminol 2-triglucoside

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1057.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.1±3.0 kJ/mol
Flash Point: 593.0±34.3 °C
Index of Refraction: 1.708
Molar Refractivity: 186.2±0.4 cm3
#H bond acceptors: 22
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.80
ACD/LogD (pH 5.5): -3.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 313 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 106.2±5.0 dyne/cm
Molar Volume: 477.5±5.0 cm3

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