ChemSpider 2D Image | {(3S,5R,6S)-1-({[(4,5-Dihydroxy-2-cyclohexen-1-yl)carbonyl]oxy}methyl)-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-2-oxabicyclo[2.2.1]hept-3-yl}methyl benzoate | C30H32O12

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

  • Molecular FormulaC30H32O12
  • Average mass584.568 Da
  • Monoisotopic mass584.189392 Da
  • ChemSpider ID148730

  • defined stereocentres - 4 of 9 defined stereocentres

More details:

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

{(3S,5R,6S)-1-({[(4,5-Dihydroxy-2-cyclohexen-1-yl)carbonyl]oxy}methyl)-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-2-oxabicyclo[2.2.1]hept-3-yl}methyl benzoate [ACD/IUPAC Name]
{(3S,5R,6S)-1-({[(4,5-Dihydroxy-2-cyclohexen-1-yl)carbonyl]oxy}methyl)-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-2-oxabicyclo[2.2.1]hept-3-yl}methyl-benzoat [German] [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-, [(3S,5R,6S)-3-[(benzoyloxy)methyl]-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl ester [ACD/Index Name]
Benzoate de {(3S,5R,6S)-1-({[(4,5-dihydroxy-2-cyclohexén-1-yl)carbonyl]oxy}méthyl)-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalén-1a(2H)-yloxy]-5,6-dihydroxy-4-méthyl-2-oxabicyclo[2.2.1]hept-3-yl}méthyle [French] [ACD/IUPAC Name]
[(3S,5R,6S)-1-[(4,5-DIHYDROXYCYCLOHEX-2-ENE-1-CARBONYLOXY)METHYL]-3-[(1R)-5,7-DIOXATRICYCLO[4.2.1.0,?]NONA-3,6(9)-DIEN-1-YLOXY]-5,6-DIHYDROXY-4-METHYL-2-OXABICYCLO[2.2.1]HEPTAN-3-YL]METHYL BENZOATE
38642-49-8 [RN]
benzoylpaeoniflorin
β-D-Glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, 6-benzoate, (1aR-(1aα,2β,3aα,5α,5aα,5bα))-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 733.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.6±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 141.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.55
ACD/KOC (pH 5.5): 354.01
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.55
ACD/KOC (pH 7.4): 354.00
Polar Surface Area: 174 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 82.8±5.0 dyne/cm
Molar Volume: 373.2±5.0 cm3

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