ChemSpider 2D Image | (1S)-1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)-D-iditol | C22H20O13

(1S)-1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)-D-iditol

  • Molecular FormulaC22H20O13
  • Average mass492.386 Da
  • Monoisotopic mass492.090393 Da
  • ChemSpider ID23009934
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S)-1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)-D-iditol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)-D-iditol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-(7-carboxy-1,3,4,6-tétrahydroxy-8-méthyl-9,10-dioxo-9,10-dihydro-2-anthracényl)-D-iditol [French] [ACD/IUPAC Name]
D-Iditol, 1,5-anhydro-1-C-(7-carboxy-9,10-dihydro-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-2-anthracenyl)-, (1S)- [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 907.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.2±3.0 kJ/mol
Flash Point: 316.1±27.8 °C
Index of Refraction: 1.792
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 4.80
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 243 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 125.7±3.0 dyne/cm
Molar Volume: 263.4±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement