ChemSpider 2D Image | [(3S,5R,6S)-3-[(1aR)-1H-3,4-Dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-1-({[(3,4,5-trihydroxy-2-cyclohexen-1-yl)carbonyl]oxy}methyl)-2-oxabicyclo[2.2.1]hept-3-yl]methyl 2,3,4-trih ydroxybenzoate | C30H32O16

[(3S,5R,6S)-3-[(1aR)-1H-3,4-Dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-1-({[(3,4,5-trihydroxy-2-cyclohexen-1-yl)carbonyl]oxy}methyl)-2-oxabicyclo[2.2.1]hept-3-yl]methyl 2,3,4-trih ydroxybenzoate

  • Molecular FormulaC30H32O16
  • Average mass648.565 Da
  • Monoisotopic mass648.169006 Da
  • ChemSpider ID2300214

  • defined stereocentres - 4 of 9 defined stereocentres

More details:

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

[(3S,5R,6S)-3-[(1aR)-1H-3,4-Dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-1-({[(3,4,5-trihydroxy-2-cyclohexen-1-yl)carbonyl]oxy}methyl)-2-oxabicyclo[2.2.1]hept-3-yl]methyl 2,3,4-trih ydroxybenzoate [ACD/IUPAC Name]
[(3S,5R,6S)-3-[(1aR)-1H-3,4-Dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-1-({[(3,4,5-trihydroxy-2-cyclohexen-1-yl)carbonyl]oxy}methyl)-2-oxabicyclo[2.2.1]hept-3-yl]methyl-2,3,4-trih ydroxybenzoat [German] [ACD/IUPAC Name]
2,3,4-Trihydroxybenzoate de [(3S,5R,6S)-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalén-1a(2H)-yloxy]-5,6-dihydroxy-4-méthyl-1-({[(3,4,5-trihydroxy-2-cyclohexén-1-yl)carbonyl]oxy}méthyl)-2-oxabicyclo[2.2.1 ]hept-3-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,4-trihydroxy-, [(3S,5R,6S)-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-1-[[[(3,4,5-trihydroxy-2-cyclohexen-1-yl)carbonyl]oxy]methyl]-2-oxabicyclo[ 2.2.1]hept-3-yl]methyl ester [ACD/Index Name]
145898-93-7 [RN]
Galloyloxypaeoniflorin
Galloyl-oxypaeoniflorin
β-D-Glucopyranoside, tetrahydro-5-hydroxy-5b(((4-hydroxybenzoyl)oxy)methyl)-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, 6-(3,4,5-trihydroxybenzoate), (1aR-(1aα,3β,3aα,5α,5aα,5bα))-

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

Density: 1.8±0.1 g/cm3
Boiling Point: 880.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.1±3.0 kJ/mol
Flash Point: 486.3±34.3 °C
Index of Refraction: 1.752
Molar Refractivity: 147.1±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.48
ACD/KOC (pH 5.5): 173.39
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 4.20
ACD/KOC (pH 7.4): 76.72
Polar Surface Area: 255 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 116.7±5.0 dyne/cm
Molar Volume: 360.4±5.0 cm3

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