ChemSpider 2D Image | (6S)-2,6-Anhydro-1-O-[3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]-6-(hydroxymethyl)-D-allitol | C26H28O10

(6S)-2,6-Anhydro-1-O-[3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]-6-(hydroxymethyl)-D-allitol

  • Molecular FormulaC26H28O10
  • Average mass500.495 Da
  • Monoisotopic mass500.168243 Da
  • ChemSpider ID5495244

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(6S)-2,6-Anhydro-1-O-[3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]-6-(hydroxymethyl)-D-allitol [ACD/IUPAC Name]
(6S)-2,6-Anhydro-1-O-[3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]-6-(hydroxymethyl)-D-allitol [German] [ACD/IUPAC Name]
(6S)-2,6-Anhydro-1-O-[3-(1,3-benzodioxol-5-yl)-6-éthyl-2-méthyl-4-oxo-4H-chromén-7-yl]-6-(hydroxyméthyl)-D-allitol [French] [ACD/IUPAC Name]
L-glycero-D-allo-Heptitol, 2,6-anhydro-1-O-[3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-1-benzopyran-7-yl]- [ACD/Index Name]

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

ZINC04257519 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 737.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.9±3.0 kJ/mol
Flash Point: 249.9±26.4 °C
Index of Refraction: 1.637
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.53
ACD/KOC (pH 5.5): 270.34
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.53
ACD/KOC (pH 7.4): 270.34
Polar Surface Area: 144 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 348.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement