ChemSpider 2D Image | (1S)-1,5-Anhydro-2-O-(6-deoxy-beta-D-allopyranosyl)-1-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-allitol | C29H34O14

(1S)-1,5-Anhydro-2-O-(6-deoxy-β-D-allopyranosyl)-1-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-allitol

  • Molecular FormulaC29H34O14
  • Average mass606.572 Da
  • Monoisotopic mass606.194885 Da
  • ChemSpider ID4475963

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-2-O-(6-deoxy-β-D-allopyranosyl)-1-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-allitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-2-O-(6-desoxy-β-D-allopyranosyl)-1-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-allitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-2-O-(6-désoxy-β-D-allopyranosyl)-1-[5-hydroxy-7-méthoxy-2-(4-méthoxyphényl)-4-oxo-4H-chromén-6-yl]-D-allitol [French] [ACD/IUPAC Name]
D-Allitol, 1,5-anhydro-2-O-(6-deoxy-β-D-allopyranosyl)-1-C-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-, (1S)- [ACD/Index Name]
Embinin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 833.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.0±3.0 kJ/mol
Flash Point: 271.9±27.8 °C
Index of Refraction: 1.686
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 76.90
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.55
Polar Surface Area: 214 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 89.5±5.0 dyne/cm
Molar Volume: 380.7±5.0 cm3

Click to predict properties on the Chemicalize site


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