ChemSpider 2D Image | (1S)-1,5-Anhydro-6-O-(carboxyacetyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-[(2xi)-beta-D-threo-pentopyranosyl]-D-threo-hexitol | C29H30O17

(1S)-1,5-Anhydro-6-O-(carboxyacetyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-[(2ξ)-β-D-threo-pentopyranosyl]-D-threo-hexitol

  • Molecular FormulaC29H30O17
  • Average mass650.538 Da
  • Monoisotopic mass650.148315 Da
  • ChemSpider ID24843334

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-6-O-(2-carboxyacétyl)-1-[5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-8-yl]-2-O-[(2ξ)-β-D-thréo-pentopyranosyl]-D-thréo-hexitol [French] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-6-O-(carboxyacetyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-[(2ξ)-β-D-threo-pentopyranosyl]-D-threo-hexitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-6-O-(carboxyacetyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-[(2ξ)-β-D-threo-pentopyranosyl]-D-threo-hexitol [German] [ACD/IUPAC Name]
D-threo-Heξtol, 1,5-anhydro-1-C-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-2-O-[(2ξ)-β-D-threo-pentopyranosyl]-, 6-(2-carboxyacetate), (1S)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 989.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.1±3.0 kJ/mol
Flash Point: 322.7±27.8 °C
Index of Refraction: 1.743
Molar Refractivity: 146.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 279 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 119.6±5.0 dyne/cm
Molar Volume: 362.0±5.0 cm3

Click to predict properties on the Chemicalize site


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