ChemSpider 2D Image | (1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-isopropyl-4-oxo-4H-chromen-6-yl)-2-O-(3,4,5-trihydroxybenzoyl)-D-glucitol | C25H26O13

(1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-isopropyl-4-oxo-4H-chromen-6-yl)-2-O-(3,4,5-trihydroxybenzoyl)-D-glucitol

  • Molecular FormulaC25H26O13
  • Average mass534.466 Da
  • Monoisotopic mass534.137329 Da
  • ChemSpider ID23339476

  • 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-(5,7-dihydroxy-2-isopropyl-4-oxo-4H-chromen-6-yl)-2-O-(3,4,5-trihydroxybenzoyl)-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-isopropyl-4-oxo-4H-chromen-6-yl)-2-O-(3,4,5-trihydroxybenzoyl)-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-isopropyl-4-oxo-4H-chromén-6-yl)-2-O-(3,4,5-trihydroxybenzoyl)-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[5,7-dihydroxy-2-(1-methylethyl)-4-oxo-4H-1-benzopyran-6-yl]-, 2-(3,4,5-trihydroxybenzoate), (1S)- [ACD/Index Name]
(1S)-1,5-anhydro-1-[5,7-dihydroxy-4-oxo-2-(propan-2-yl)-4H-chromen-6-yl]-2-O-(3,4,5-trihydroxybenzoyl)-D-glucitol
6-β-C-(2'-O-galloylglucopyranosyl)-5,7-dihydroxy-2-isopropylchromone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465541/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 810.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.6±3.0 kJ/mol
Flash Point: 274.3±27.8 °C
Index of Refraction: 1.744
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 14.03
ACD/KOC (pH 5.5): 199.08
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.86
Polar Surface Area: 224 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 113.6±5.0 dyne/cm
Molar Volume: 308.1±5.0 cm3

Click to predict properties on the Chemicalize site


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