Deprecated ChemSpider Record

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ChemSpider 2D Image | 3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]propan-1-one | C21H24O10

3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]propan-1-one

  • Molecular FormulaC21H24O10
  • Average mass436.409 Da
  • Monoisotopic mass436.136932 Da
  • ChemSpider ID26286888
  • defined stereocentres - 5 of 5 defined stereocentres


More details:





Date of deprecation: 09:37, Mar 26, 2015
Reason for deprecation: Deprecate record: no supporting datasources - was added as an erroneous attempt at the depiction of Aspalathin, http://www.chemspider.com/Chemical-Structure.9457391.html

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 813.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 286.0±27.8 °C
Index of Refraction: 1.709
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.01
ACD/KOC (pH 5.5): 93.60
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 40.65
Polar Surface Area: 188 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 87.3±3.0 dyne/cm
Molar Volume: 273.7±3.0 cm3

Click to predict properties on the Chemicalize site





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