ChemSpider 2D Image | 3-{[(2R,3R,4R,5R,6R)-6-{[(2R,3S,4R,5S,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-methyltetrahydro-2H-pyran-4-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-c
hromen-4-one | C27H30O16

3-{[(2R,3R,4R,5R,6R)-6-{[(2R,3S,4R,5S,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-methyltetrahydro-2H-pyran-4-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-c hromen-4-one

  • Molecular FormulaC27H30O16
  • Average mass610.518 Da
  • Monoisotopic mass610.153381 Da
  • ChemSpider ID4677906
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

3-{[(2R,3R,4R,5R,6R)-6-{[(2R,3S,4R,5S,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-methyltetrahydro-2H-pyran-4-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-c hromen-4-on [German] [ACD/IUPAC Name]
3-{[(2R,3R,4R,5R,6R)-6-{[(2R,3S,4R,5S,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-methyltetrahydro-2H-pyran-4-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-c hromen-4-one [ACD/IUPAC Name]
3-{[(2R,3R,4R,5R,6R)-6-{[(2R,3S,4R,5S,6S)-3,5-Dihydroxy-2-(hydroxyméthyl)-6-méthyltétrahydro-2H-pyran-4-yl]oxy}-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]oxy}-2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4H-c hromén-4-one [French] [ACD/IUPAC Name]
29322-06-3 [RN]
4H-1-Benzopyran-4-one, 3-((6-deoxy-O-glucosyl-L-mannosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
q3On
Quercetin-3-O-neohesperidose

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 1004.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.5±3.0 kJ/mol
Flash Point: 332.2±27.8 °C
Index of Refraction: 1.765
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.83
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 266 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 125.2±5.0 dyne/cm
Molar Volume: 334.2±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement