ChemSpider 2D Image | Methyl [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxo-3,4-dihydro-2H-chromen-3-yl]acetate | C19H18O10

Methyl [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxo-3,4-dihydro-2H-chromen-3-yl]acetate

  • Molecular FormulaC19H18O10
  • Average mass406.340 Da
  • Monoisotopic mass406.089996 Da
  • ChemSpider ID23340692

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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[(2R,3S)-2-(3,4-Dihydroxyphényl)-3,5,7-trihydroxy-2-méthoxy-4-oxo-3,4-dihydro-2H-chromén-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2-methoxy-4-oxo-, methyl ester, (2R,3S)- [ACD/Index Name]
Methyl [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxo-3,4-dihydro-2H-chromen-3-yl]acetate [ACD/IUPAC Name]
Methyl-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxo-3,4-dihydro-2H-chromen-3-yl]acetat [German] [ACD/IUPAC Name]
CHEMBL465526
erigeroflavanone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465526/
rel-(2R,3R)-3,5,7,3',4'-pentahydroxy-2-methoxy-flavanone-3-acetic acid methyl ester

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

Density: 1.7±0.1 g/cm3
Boiling Point: 699.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 252.1±25.0 °C
Index of Refraction: 1.708
Molar Refractivity: 94.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.24
ACD/KOC (pH 5.5): 336.57
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 4.97
ACD/KOC (pH 7.4): 69.00
Polar Surface Area: 163 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 99.2±5.0 dyne/cm
Molar Volume: 243.5±5.0 cm3

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