ChemSpider 2D Image | 3,5-Dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-allopyranoside | C26H30O12

3,5-Dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl β-D-allopyranoside

  • Molecular FormulaC26H30O12
  • Average mass534.509 Da
  • Monoisotopic mass534.173706 Da
  • ChemSpider ID4476774
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3,5-Dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl β-D-allopyranoside [ACD/IUPAC Name]
3,5-Dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl-β-D-allopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(β-D-allopyranosyloxy)-3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)- [ACD/Index Name]
β-D-Allopyranoside de 3,5-dihydroxy-8-(3-hydroxy-3-méthylbutyl)-2-(4-hydroxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
641-94-1 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 864.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±3.0 kJ/mol
Flash Point: 290.5±27.8 °C
Index of Refraction: 1.697
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.28
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.00
Polar Surface Area: 207 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 89.2±3.0 dyne/cm
Molar Volume: 338.1±3.0 cm3

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