ChemSpider 2D Image | (5S,5aR,8aR,9R)-9-{4-Hydroxy-3-methoxy-5-[(~2~H_3_)methyloxy]phenyl}-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl beta-D-glucopyranoside | C27H27D3O13

(5S,5aR,8aR,9R)-9-{4-Hydroxy-3-methoxy-5-[(2H3)methyloxy]phenyl}-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl β-D-glucopyranoside

  • Molecular FormulaC27H27D3O13
  • Average mass565.538 Da
  • Monoisotopic mass565.187500 Da
  • ChemSpider ID107442971

  • defined stereocentres - 9 of 9 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(5S,5aR,8aR,9R)-9-{4-Hydroxy-3-methoxy-5-[(2H3)methyloxy]phenyl}-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl β-D-glucopyranoside [ACD/IUPAC Name]
(5S,5aR,8aR,9R)-9-{4-Hydroxy-3-methoxy-5-[(2H3)methyloxy]phenyl}-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(β-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-[4-hydroxy-3-methoxy-5-(methyl-d3-oxy)phenyl]-, (5R,5aR,8aR,9S)- [ACD/Index Name]
β-D-Glucopyranoside de (5S,5aR,8aR,9R)-9-{4-hydroxy-3-méthoxy-5-[(2H3)méthyloxy]phényl}-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-5-yle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 808.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.2±3.0 kJ/mol
Flash Point: 270.4±27.8 °C
Index of Refraction: 1.689
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.20
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.17
Polar Surface Area: 183 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 88.3±5.0 dyne/cm
Molar Volume: 347.1±5.0 cm3

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