ChemSpider 2D Image | 3,7-Dihydroxy-8-methoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 6-deoxy-alpha-L-mannopyranoside | C21H18O12

3,7-Dihydroxy-8-methoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 6-deoxy-α-L-mannopyranoside

  • Molecular FormulaC21H18O12
  • Average mass462.360 Da
  • Monoisotopic mass462.079834 Da
  • ChemSpider ID23328202

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-[(6-deoxy-α-L-mannopyranosyl)oxy]-3,7-dihydroxy-8-methoxy- [ACD/Index Name]
3,7-Dihydroxy-8-methoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 6-deoxy-α-L-mannopyranoside [ACD/IUPAC Name]
3,7-Dihydroxy-8-methoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl-6-desoxy-α-L-mannopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-α-L-mannopyranoside de 3,7-dihydroxy-8-méthoxy-5,10-dioxo-5,10-dihydrochroméno[5,4,3-cde]chromén-2-yle [French] [ACD/IUPAC Name]
3'-mono-O-methylellagic acid 4-O-α-L-rhamnopyranoside
3-O-methylellagic acid 4'-O-α-L-rhamnopyranoside
3-O-Methylellagic acid 4'-rhamnoside
51768-39-9 [RN]
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL460463/

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

Density: 1.8±0.1 g/cm3
Boiling Point: 861.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±3.0 kJ/mol
Flash Point: 305.9±27.8 °C
Index of Refraction: 1.733
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.03
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 97.2±3.0 dyne/cm
Molar Volume: 261.9±3.0 cm3

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