ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl]-D-mannitol | C21H22O9

(1S)-1,5-Anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl]-D-mannitol

  • Molecular FormulaC21H22O9
  • Average mass418.394 Da
  • Monoisotopic mass418.126373 Da
  • ChemSpider ID62567552

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl]-D-mannitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl]-D-mannitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxyméthyl)-10-oxo-9,10-dihydro-9-anthracényl]-D-mannitol [French] [ACD/IUPAC Name]
D-Mannitol, 1,5-anhydro-1-C-[(9S)-9,10-dihydro-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9-anthracenyl]-, (1S)- [ACD/Index Name]
(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one
1415-73-2 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 752.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 268.0±26.4 °C
Index of Refraction: 1.741
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.26
ACD/KOC (pH 5.5): 182.57
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 42.92
Polar Surface Area: 168 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 99.8±3.0 dyne/cm
Molar Volume: 253.9±3.0 cm3

Click to predict properties on the Chemicalize site


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