ChemSpider 2D Image | chimarrhinin, (rel)- | C29H28O12

chimarrhinin, (rel)-

  • Molecular FormulaC29H28O12
  • Average mass568.525 Da
  • Monoisotopic mass568.158081 Da
  • ChemSpider ID26345458

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3R,4S)-2-[(2S,5R)-5-(3,4-Dihydroxybenzyl)-2-(3,4-dihydroxyphenyl)-6-oxotetrahydro-2H-pyran-2-yl]-4-hydroxytetrahydro-3-furanyl 3,5-dihydroxybenzoate [ACD/IUPAC Name]
(2R,3R,4S)-2-[(2S,5R)-5-(3,4-Dihydroxybenzyl)-2-(3,4-dihydroxyphenyl)-6-oxotetrahydro-2H-pyran-2-yl]-4-hydroxytetrahydro-3-furanyl-3,5-dihydroxybenzoat [German] [ACD/IUPAC Name]
3,5-Dihydroxybenzoate de (2R,3R,4S)-2-[(2S,5R)-5-(3,4-dihydroxybenzyl)-2-(3,4-dihydroxyphényl)-6-oxotétrahydro-2H-pyran-2-yl]-4-hydroxytétrahydro-3-furanyle [French] [ACD/IUPAC Name]
chimarrhinin, (rel)-
rel-(2R,3R,4S)-2-[(2S,5R)-5-(3,4-Dihydroxybenzyl)-2-(3,4-dihydroxyphenyl)-6-oxotetrahydro-2H-pyran-2-yl]-4-hydroxytetrahydro-3-furanyl 3,5-dihydroxybenzoate

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

Density: 1.7±0.1 g/cm3
Boiling Point: 947.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.5±3.0 kJ/mol
Flash Point: 315.3±27.8 °C
Index of Refraction: 1.744
Molar Refractivity: 139.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.64
ACD/KOC (pH 5.5): 201.56
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.67
ACD/KOC (pH 7.4): 184.82
Polar Surface Area: 203 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 105.6±5.0 dyne/cm
Molar Volume: 343.5±5.0 cm3

Click to predict properties on the Chemicalize site


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