ChemSpider 2D Image | (1S)-1,5-Anhydro-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol | C27H30O13

(1S)-1,5-Anhydro-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol

  • Molecular FormulaC27H30O13
  • Average mass562.519 Da
  • Monoisotopic mass562.168640 Da
  • ChemSpider ID82827015

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-1-[7-hydroxy-3-(4-méthoxyphényl)-4-oxo-4H-chromén-8-yl]-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-, (1S)- [ACD/Index Name]
1147858-78-3 [RN]
8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Formononetin-8-C-β-D-apiofuranosyl-(1->6)-O-β-D-glucopyranoside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 822.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.3±3.0 kJ/mol
Flash Point: 274.1±27.8 °C
Index of Refraction: 1.712
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.63
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.34
Polar Surface Area: 205 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 97.8±5.0 dyne/cm
Molar Volume: 341.8±5.0 cm3

Click to predict properties on the Chemicalize site


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