ChemSpider 2D Image | {(1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate | C30H32O12

{(1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-β-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl}methyl benzoate

  • Molecular FormulaC30H32O12
  • Average mass584.568 Da
  • Monoisotopic mass584.189392 Da
  • ChemSpider ID10260965
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

{(1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-β-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl}methyl benzoate [ACD/IUPAC Name]
{(1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-β-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl}methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de {(1R,2S,3R,5R,6R,8S)-3-[(6-O-benzoyl-β-D-glucopyranosyl)oxy]-6-hydroxy-8-méthyl-9,10-dioxatétracyclo[4.3.1.02,5.03,8]déc-2-yl}méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate [ACD/Index Name]
[38642-49-8]
38642-49-8 [RN]
b-D-Glucopyranoside,(1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl,6-benzoate
benzoylpaeoniflorin
MFCD00869479

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

Density: 1.6±0.1 g/cm3
Boiling Point: 742.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 243.1±26.4 °C
Index of Refraction: 1.682
Molar Refractivity: 141.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 718.25
ACD/KOC (pH 5.5): 3855.88
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 718.19
ACD/KOC (pH 7.4): 3855.56
Polar Surface Area: 170 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 81.8±5.0 dyne/cm
Molar Volume: 373.3±5.0 cm3

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