ChemSpider 2D Image | (2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-{[(4aR,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy}tetrahydro-2H-p yran-2-yl]oxy}tetrahydro-2H-pyran-3-yl benzoate | C28H36O15

(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-{[(4aR,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy}tetrahydro-2H-p yran-2-yl]oxy}tetrahydro-2H-pyran-3-yl benzoate

  • Molecular FormulaC28H36O15
  • Average mass612.576 Da
  • Monoisotopic mass612.205444 Da
  • ChemSpider ID138780

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-{[(4aR,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy}tetrahydro-2H-p yran-2-yl]oxy}tetrahydro-2H-pyran-3-yl benzoate [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-{[(4aR,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy}tetrahydro-2H-p yran-2-yl]oxy}tetrahydro-2H-pyran-3-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxyméthyl)-2-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxyméthyl)-2-{[(4aR,7aR)-7-(hydroxyméthyl)-1,4a,5,7a-tétrahydrocyclopenta[c]pyran-5-yl]oxy}tét rahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
80998-14-7 [RN]
β-D-Glucopyranoside, 1-((2-O-benzoyl-β-D-glucopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)cyclopenta(c)pyran-5-yl, (1S-(1α,4aα,5α,7aα))-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 888.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.3±3.0 kJ/mol
Flash Point: 290.8±27.8 °C
Index of Refraction: 1.678
Molar Refractivity: 142.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.81
ACD/KOC (pH 5.5): 385.75
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.80
ACD/KOC (pH 7.4): 385.74
Polar Surface Area: 234 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 92.5±5.0 dyne/cm
Molar Volume: 378.5±5.0 cm3

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