ChemSpider 2D Image | (1S)-6-O-Acetyl-1,5-anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-D-glucitol | C18H20O10

(1S)-6-O-Acetyl-1,5-anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-D-glucitol

  • Molecular FormulaC18H20O10
  • Average mass396.345 Da
  • Monoisotopic mass396.105652 Da
  • ChemSpider ID28289406

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S)-6-O-Acetyl-1,5-anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-D-glucitol [German] [ACD/IUPAC Name]
(1S)-6-O-Acetyl-1,5-anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-D-glucitol [ACD/IUPAC Name]
(1S)-6-O-Acétyl-1,5-anhydro-1-(5,7-dihydroxy-2-méthyl-4-oxo-4H-chromén-8-yl)-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-(5,7-dihydroxy-2-methyl-4-oxo-4H-1-benzopyran-8-yl)-, 6-acetate, (1S)- [ACD/Index Name]
6'-O-acetylisobiflorin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 634.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 228.5±25.0 °C
Index of Refraction: 1.645
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.17
ACD/KOC (pH 5.5): 56.58
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.95
Polar Surface Area: 163 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 76.9±3.0 dyne/cm
Molar Volume: 252.7±3.0 cm3

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