ChemSpider 2D Image | 5-methoxyxanthocercin A | C28H26O11

5-methoxyxanthocercin A

  • Molecular FormulaC28H26O11
  • Average mass538.499 Da
  • Monoisotopic mass538.147522 Da
  • ChemSpider ID9061292

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-7H-[1,4]dioxino[2,3-h]chromen-7-on [German] [ACD/IUPAC Name]
(2R,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-7H-[1,4]dioxino[2,3-h]chromen-7-one [ACD/IUPAC Name]
(2R,3R)-3-(4-Hydroxy-3,5-diméthoxyphényl)-8-(3-hydroxy-4-méthoxyphényl)-2-(hydroxyméthyl)-5-méthoxy-2,3-dihydro-7H-[1,4]dioxino[2,3-h]chromén-7-one [French] [ACD/IUPAC Name]
5-methoxyxanthocercin A
7H-Pyrano[2,3-f]-1,4-benzodioxin-7-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, (2R,3R)- [ACD/Index Name]
2,3-trans-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-hydroxymethyl-5-methoxy-2,3-dihydro-7H-1,4-dioxino[2,3-h]chromen-7-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL466784/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 774.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.2±3.0 kJ/mol
Flash Point: 259.1±26.4 °C
Index of Refraction: 1.628
Molar Refractivity: 136.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.75
ACD/KOC (pH 5.5): 476.95
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.19
ACD/KOC (pH 7.4): 470.11
Polar Surface Area: 142 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 383.8±3.0 cm3

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