ChemSpider 2D Image | MFCD20527305 | C24H22O15

MFCD20527305

  • Molecular FormulaC24H22O15
  • Average mass550.422 Da
  • Monoisotopic mass550.095886 Da
  • ChemSpider ID4445355

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-6-O-(carboxyacetyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-(2-Carboxyacétyl)-β-D-glucopyranoside de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
96862-01-0 [RN]
MFCD20527305
quercetin 3-O-?-D-(6''-O-malonyl)-glucoside
Quercetin 3-O-malonylglucoside
Quercetin-3-(6''-malonyl)-Glucoside
β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl, 6-(2-carboxyacetate) [ACD/Index Name]
3-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-CHROMEN-3-YL]OXY-3,4,5-TRIHYDROXY-OXAN-2-YL]METHOXY]-3-OXO-PROPANOIC ACID
More...

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

6625918 [DBID]
665V8QQD5I [DBID]
C12638 [DBID]
UNII:665V8QQD5I [DBID]
UNII-665V8QQD5I [DBID]
  • Miscellaneous

    • Chemical Class:

      A quercetin <element>O</element>-glucoside that is quercetin attached to a 6-<element>O</element>-malonyl-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl residue at position 3 via a glycosidi c linkage. ChEBI CHEBI:32080
      A quercetin O-glucoside that is quercetin attached to a 6-O-malonyl-beta-D-glucopyranosyl residue at position 3 via a glycosidi; c linkage. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32080
      A quercetin O-glucoside that is quercetin attached to a 6-O-malonyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. ChEBI CHEBI:32080

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

Density: 1.9±0.1 g/cm3
Boiling Point: 957.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.0±3.0 kJ/mol
Flash Point: 325.5±27.8 °C
Index of Refraction: 1.764
Molar Refractivity: 121.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.75
ACD/LogD (pH 5.5): -2.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 250 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 128.7±5.0 dyne/cm
Molar Volume: 294.9±5.0 cm3

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