ChemSpider 2D Image | (1xi)-3-O-(3-O-Acetyl-6-deoxy-alpha-D-mannopyranosyl)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol | C29H32O15

(1ξ)-3-O-(3-O-Acetyl-6-deoxy-α-D-mannopyranosyl)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol

  • Molecular FormulaC29H32O15
  • Average mass620.555 Da
  • Monoisotopic mass620.174133 Da
  • ChemSpider ID8275938

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1ξ)-3-O-(3-O-Acetyl-6-deoxy-α-D-mannopyranosyl)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol [ACD/IUPAC Name]
(1ξ)-3-O-(3-O-Acetyl-6-desoxy-α-D-mannopyranosyl)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1ξ)-3-O-(3-O-Acétyl-6-désoxy-α-D-mannopyranosyl)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-8-yl]-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 3-O-(3-O-acetyl-6-deoxy-α-D-mannopyranosyl)-1,5-anhydro-1-C-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-, (1ξ)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 909.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 297.7±27.8 °C
Index of Refraction: 1.714
Molar Refractivity: 144.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 45.99
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.42
Polar Surface Area: 242 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 102.4±5.0 dyne/cm
Molar Volume: 368.7±5.0 cm3

Click to predict properties on the Chemicalize site


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