ChemSpider 2D Image | [(1R,2S,3R,5R,6R,8S)-6-Methoxy-8-methyl-3-{[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy}-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl]methyl 4-hydroxybenzoate | C31H34O16

[(1R,2S,3R,5R,6R,8S)-6-Methoxy-8-methyl-3-{[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy}-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl]methyl 4-hydroxybenzoate

  • Molecular FormulaC31H34O16
  • Average mass662.592 Da
  • Monoisotopic mass662.184692 Da
  • ChemSpider ID28650955

  • 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)-6-Methoxy-8-methyl-3-{[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy}-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl]methyl 4-hydroxybenzoate [ACD/IUPAC Name]
[(1R,2S,3R,5R,6R,8S)-6-Methoxy-8-methyl-3-{[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy}-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl]methyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de [(1R,2S,3R,5R,6R,8S)-6-méthoxy-8-méthyl-3-{[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy}-9,10-dioxatétracyclo[4.3.1.02,5.03,8]déc-2-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, [(1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-methoxy-2-methyl-1a-[[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy]-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl] methyl ester [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 899.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.9±3.0 kJ/mol
Flash Point: 291.2±27.8 °C
Index of Refraction: 1.721
Molar Refractivity: 152.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 356.99
ACD/KOC (pH 5.5): 2332.44
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 210.03
ACD/KOC (pH 7.4): 1372.29
Polar Surface Area: 240 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 103.2±5.0 dyne/cm
Molar Volume: 384.9±5.0 cm3

Click to predict properties on the Chemicalize site


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