ChemSpider 2D Image | [(1R,2S,3R,5R,6R,8S)-6-Hydroxy-3-{[6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]oxy}-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl]methyl 4-hydroxybenzoate | C30H32O14

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

  • Molecular FormulaC30H32O14
  • Average mass616.567 Da
  • Monoisotopic mass616.179199 Da
  • ChemSpider ID28645382

  • 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-Hydroxy-3-{[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]oxy}-8-methyl-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-Hydroxy-3-{[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]oxy}-8-methyl-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-hydroxy-3-{[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]oxy}-8-méthyl-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-hydroxy-1a-[[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]oxy]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl ester [ACD/Index Name]
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
231280-71-0 [RN]
Mudanpioside H

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

Density: 1.7±0.1 g/cm3
Boiling Point: 835.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.3±3.0 kJ/mol
Flash Point: 274.1±27.8 °C
Index of Refraction: 1.717
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 325.94
ACD/KOC (pH 5.5): 2187.50
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 234.66
ACD/KOC (pH 7.4): 1574.90
Polar Surface Area: 211 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 97.7±5.0 dyne/cm
Molar Volume: 366.7±5.0 cm3

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