ChemSpider 2D Image | Theograndin I | C21H18O15S

Theograndin I

  • Molecular FormulaC21H18O15S
  • Average mass542.424 Da
  • Monoisotopic mass542.036621 Da
  • ChemSpider ID9332093

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(3-O-sulfo-β-D-glucopyranuronosyl)oxy]- [ACD/Index Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl 3-O-sulfo-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl-3-O-sulfo-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 3-O-sulfo-β-D-glucopyranosiduronique de 5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-8-yle [French] [ACD/IUPAC Name]
Theograndin I [Wiki]
Isoscutellarein 8-O-β-D-glucuronopyranoside 3''-O-sulfate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.793
Molar Refractivity: 115.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -6.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 255 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 139.9±5.0 dyne/cm
Molar Volume: 271.7±5.0 cm3

Click to predict properties on the Chemicalize site


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