ChemSpider 2D Image | (5aS,11aS)-5a-(3,4-Dihydroxyphenyl)-1,3,11a-trihydroxy-9-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-5a,11a-dihydro-12H-chromeno[2,3-b][1,4]benzodioxin-12-one | C30H18O14

(5aS,11aS)-5a-(3,4-Dihydroxyphenyl)-1,3,11a-trihydroxy-9-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-5a,11a-dihydro-12H-chromeno[2,3-b][1,4]benzodioxin-12-one

  • Molecular FormulaC30H18O14
  • Average mass602.456 Da
  • Monoisotopic mass602.069641 Da
  • ChemSpider ID8465477
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5aS,11aS)-5a-(3,4-Dihydroxyphenyl)-1,3,11a-trihydroxy-9-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-5a,11a-dihydro-12H-chromeno[2,3-b][1,4]benzodioxin-12-on [German] [ACD/IUPAC Name]
(5aS,11aS)-5a-(3,4-Dihydroxyphenyl)-1,3,11a-trihydroxy-9-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-5a,11a-dihydro-12H-chromeno[2,3-b][1,4]benzodioxin-12-one [ACD/IUPAC Name]
(5aS,11aS)-5a-(3,4-Dihydroxyphényl)-1,3,11a-trihydroxy-9-(3,5,7-trihydroxy-4-oxo-4H-chromén-2-yl)-5a,11a-dihydro-12H-chroméno[2,3-b][1,4]benzodioxin-12-one [French] [ACD/IUPAC Name]
12H-[1]Benzopyrano[2,3-b][1,4]benzodioxin-12-one, 5a-(3,4-dihydroxyphenyl)-5a,11a-dihydro-1,3,11a-trihydroxy-9-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)-, (5aS,11aS)- [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1010.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.5±3.0 kJ/mol
Flash Point: 338.3±27.8 °C
Index of Refraction: 1.871
Molar Refractivity: 142.7±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 4
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 147.74
ACD/KOC (pH 5.5): 1131.73
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.41
Polar Surface Area: 233 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 130.1±3.0 dyne/cm
Molar Volume: 313.8±3.0 cm3

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