ChemSpider 2D Image | (2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulen-1-yl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate | C27H20O12

(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulen-1-yl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC27H20O12
  • Average mass536.440 Da
  • Monoisotopic mass536.095459 Da
  • ChemSpider ID10161027

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulen-1-yl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulen-1-yl)-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulén-1-yl)-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxy-6-oxo-6H-benzocyclohepten-1-yl)-2H-1-benzopyran-3-yl ester [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 977.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.2±3.0 kJ/mol
Flash Point: 331.9±27.8 °C
Index of Refraction: 1.860
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.25
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 136.5±5.0 dyne/cm
Molar Volume: 286.1±5.0 cm3

Click to predict properties on the Chemicalize site


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