ChemSpider 2D Image | (3R,4R,5R)-5-({[(2S,3S,3aS,4R,5R)-2,5-Bis(3,4-dihydroxyphenyl)-4,8-dihydroxy-3,3a,4,5-tetrahydro-2H-pyrano[4,3,2-de]chromen-3-yl]carbonyl}oxy)-3,4-dihydroxy-1-cyclohexene-1-carboxylic acid | C31H28O14

(3R,4R,5R)-5-({[(2S,3S,3aS,4R,5R)-2,5-Bis(3,4-dihydroxyphenyl)-4,8-dihydroxy-3,3a,4,5-tetrahydro-2H-pyrano[4,3,2-de]chromen-3-yl]carbonyl}oxy)-3,4-dihydroxy-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC31H28O14
  • Average mass624.546 Da
  • Monoisotopic mass624.147888 Da
  • ChemSpider ID28287559

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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(3R,4R,5R)-5-({[(2S,3S,3aS,4R,5R)-2,5-Bis(3,4-dihydroxyphenyl)-4,8-dihydroxy-3,3a,4,5-tetrahydro-2H-pyrano[4,3,2-de]chromen-3-yl]carbonyl}oxy)-3,4-dihydroxy-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3R,4R,5R)-5-({[(2S,3S,3aS,4R,5R)-2,5-Bis(3,4-dihydroxyphenyl)-4,8-dihydroxy-3,3a,4,5-tetrahydro-2H-pyrano[4,3,2-de]chromen-3-yl]carbonyl}oxy)-3,4-dihydroxy-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
2H-Pyrano[4,3,2-de]-1-benzopyran-3-carboxylic acid, 2,5-bis(3,4-dihydroxyphenyl)-3,3a,4,5-tetrahydro-4,8-dihydroxy-, (1R,5R,6R)-3-carboxy-5,6-dihydroxy-3-cyclohexen-1-yl ester, (2S,3S,3aS,4R,5R)- [ACD/Index Name]
Acide (3R,4R,5R)-5-({[(2S,3S,3aS,4R,5R)-2,5-bis(3,4-dihydroxyphényl)-4,8-dihydroxy-3,3a,4,5-tétrahydro-2H-pyrano[4,3,2-de]chromén-3-yl]carbonyl}oxy)-3,4-dihydroxy-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
brainicin

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

Density: 1.8±0.1 g/cm3
Boiling Point: 943.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.9±3.0 kJ/mol
Flash Point: 309.4±27.8 °C
Index of Refraction: 1.808
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.93
ACD/LogD (pH 7.4): -2.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 244 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 128.0±5.0 dyne/cm
Molar Volume: 345.9±5.0 cm3

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