ChemSpider 2D Image | (1S)-1,5-Anhydro-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-8-yl]-D-glucitol | C26H28O14

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

  • Molecular FormulaC26H28O14
  • Average mass564.492 Da
  • Monoisotopic mass564.147888 Da
  • ChemSpider ID82826992

  • 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-[3-(3,4-dihydroxyphenyl)-7-hydroxy-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-[3-(3,4-dihydroxyphenyl)-7-hydroxy-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-[3-(3,4-dihydroxyphényl)-7-hydroxy-4-oxo-4H-chromén-8-yl]-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-1-benzopyran-8-yl]-6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-, (1S)- [ACD/Index Name]
168035-02-7 [RN]
3'-Hydroxymirificin
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]-3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one

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

Density: 1.8±0.1 g/cm3
Boiling Point: 889.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.4±3.0 kJ/mol
Flash Point: 298.9±27.8 °C
Index of Refraction: 1.772
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.23
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 236 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 123.8±5.0 dyne/cm
Molar Volume: 313.7±5.0 cm3

Click to predict properties on the Chemicalize site


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