ChemSpider 2D Image | (1S)-6-O-Acetyl-1,5-anhydro-2-O-(6-deoxy-alpha-L-erythro-hexopyranosyl)-1-[2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl]-D-threo-hexitol | C32H38O16

(1S)-6-O-Acetyl-1,5-anhydro-2-O-(6-deoxy-α-L-erythro-hexopyranosyl)-1-[2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl]-D-threo-hexitol

  • Molecular FormulaC32H38O16
  • Average mass678.635 Da
  • Monoisotopic mass678.216003 Da
  • ChemSpider ID24844012

  • defined stereocentres - 6 of 10 defined stereocentres

More details:

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

(1S)-6-O-Acetyl-1,5-anhydro-2-O-(6-deoxy-α-L-erythro-hexopyranosyl)-1-[2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl]-D-threo-hexitol [ACD/IUPAC Name]
(1S)-6-O-Acetyl-1,5-anhydro-2-O-(6-desoxy-α-L-erythro-hexopyranosyl)-1-[2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl]-D-threo-hexitol [German] [ACD/IUPAC Name]
(1S)-6-O-Acétyl-1,5-anhydro-2-O-(6-désoxy-α-L-érythro-hexopyranosyl)-1-[2-(3,4-diméthoxyphényl)-5-hydroxy-7-méthoxy-4-oxo-4H-chromén-6-yl]-D-thréo-hexitol [French] [ACD/IUPAC Name]
D-threo-Hexitol, 1,5-anhydro-2-O-(6-deoxy-α-L-erythro-hexopyranosyl)-1-C-[2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]-, 6-acetate, (1S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 846.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.9±3.0 kJ/mol
Flash Point: 267.6±27.8 °C
Index of Refraction: 1.652
Molar Refractivity: 160.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 5.76
ACD/KOC (pH 5.5): 105.10
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.32
Polar Surface Area: 229 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 80.8±5.0 dyne/cm
Molar Volume: 439.7±5.0 cm3

Click to predict properties on the Chemicalize site


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