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ChemSpider 2D Image | (1S)-1,5-Anhydro-1-{5-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4-dihydroxyphenyl}-D-glucitol | C21H24O10


  • 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,

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

(1S)-1,5-Anhydro-1-{5-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4-dihydroxyphenyl}-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-{5-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4-dihydroxyphenyl}-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-{5-[3-(3,4-dihydroxyphényl)propanoyl]-2,4-dihydroxyphényl}-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[5-[3-(3,4-dihydroxyphenyl)-1-oxopropyl]-2,4-dihydroxyphenyl]-, (1S)- [ACD/Index Name]
6027-43-6 [RN]

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