ChemSpider 2D Image | CSID:8733175 | C41H30O26

  • Molecular FormulaC41H30O26
  • Average mass938.661 Da
  • Monoisotopic mass938.102539 Da
  • ChemSpider ID8733175

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3R,4R,4aS,16aR)-8,9,10,11,12,13-Hexahydroxy-6,15-dioxo-3-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-1,4-diyl-bis(3,4,5-trihydroxyben zoat) [German] [ACD/IUPAC Name]
Bis(3,4,5-trihydroxybenzoate) de (1S,3R,4R,4aS,16aR)-8,9,10,11,12,13-hexahydroxy-6,15-dioxo-3-{[(3,4,5-trihydroxybenzoyl)oxy]méthyl}-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxécin e-1,4-diyle [French] [ACD/IUPAC Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1502.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 239.9±3.0 kJ/mol
Flash Point: 450.6±27.8 °C
Index of Refraction: 1.913
Molar Refractivity: 206.3±0.4 cm3
#H bond acceptors: 26
#H bond donors: 15
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1126.77
ACD/KOC (pH 5.5): 5303.77
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 537.68
ACD/KOC (pH 7.4): 2530.90
Polar Surface Area: 444 Å2
Polarizability: 81.8±0.5 10-24cm3
Surface Tension: 196.5±5.0 dyne/cm
Molar Volume: 438.9±5.0 cm3

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