ChemSpider 2D Image | (1S)-6-O-Acetyl-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-threo-hexitol | C23H22O11

(1S)-6-O-Acetyl-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-threo-hexitol

  • Molecular FormulaC23H22O11
  • Average mass474.414 Da
  • Monoisotopic mass474.116211 Da
  • ChemSpider ID24843328

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(1S)-6-O-Acetyl-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-threo-hexitol [ACD/IUPAC Name]
(1S)-6-O-Acetyl-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-threo-hexitol [German] [ACD/IUPAC Name]
(1S)-6-O-Acétyl-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-6-yl]-D-thréo-hexitol [French] [ACD/IUPAC Name]
D-threo-Hexitol, 1,5-anhydro-1-C-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-, 6-acetate, (1S)- [ACD/Index Name]
[(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
1223097-20-8 [RN]
6"-O-acetylisovitexin
Isovitexin 6''-O-acetyl

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

Density: 1.6±0.1 g/cm3
Boiling Point: 787.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 274.1±26.4 °C
Index of Refraction: 1.693
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.18
ACD/KOC (pH 5.5): 85.60
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 183 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 85.3±3.0 dyne/cm
Molar Volume: 295.3±3.0 cm3

Click to predict properties on the Chemicalize site


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