ChemSpider 2D Image | (1S,3S,3aR,4R,6S,6aR)-4-Hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl beta-D-glucopyranoside | C26H32O13

(1S,3S,3aR,4R,6S,6aR)-4-Hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl β-D-glucopyranoside

  • Molecular FormulaC26H32O13
  • Average mass552.524 Da
  • Monoisotopic mass552.184265 Da
  • ChemSpider ID23339533

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,3S,3aR,4R,6S,6aR)-4-Hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1S,3S,3aR,4R,6S,6aR)-4-Hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (1S,3S,3aR,4R,6S,6aR)-4-hydroxy-3,6-bis(4-hydroxy-3-méthoxyphényl)tétrahydro-1H,3H-furo[3,4-c]furan-1-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1S,3S,3aR,4R,6S,6aR)-tetrahydro-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl [ACD/Index Name]
9'α-hydroxy-9α-O-β-D-glucopyranosylpinoresinol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499481/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 833.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.9±3.0 kJ/mol
Flash Point: 457.8±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.94
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.91
Polar Surface Area: 197 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 90.9±5.0 dyne/cm
Molar Volume: 343.7±5.0 cm3

Click to predict properties on the Chemicalize site


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