ChemSpider 2D Image | (2S,3R,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol | C28H38O13

(2S,3R,4R)-3a-[(β-D-glucopyranosyl)oxy]lyoniresinol

  • Molecular FormulaC28H38O13
  • Average mass582.594 Da
  • Monoisotopic mass582.231262 Da
  • ChemSpider ID26632986

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,3R,4R)-3a-[(β-D-glucopyranosyl)oxy]lyoniresinol
[(1R,2R,3S)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl β-D-glucopyranoside [ACD/IUPAC Name]
[(1R,2R,3S)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalinyl]methyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de [(1R,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-diméthoxyphényl)-3-(hydroxyméthyl)-6,8-diméthoxy-1,2,3,4-tétrahydro-2-naphtalényl]méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, [(1R,2R,3S)-1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-2-naphthalenyl]methyl [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 797.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 435.9±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 142.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -1.81
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.25
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.21
Polar Surface Area: 197 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 80.3±5.0 dyne/cm
Molar Volume: 391.4±5.0 cm3

Click to predict properties on the Chemicalize site


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