ChemSpider 2D Image | (5S,5aR,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-alpha-D-glucopyranoside | C29H32O13

(5S,5aR,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-α-D-glucopyranoside

  • Molecular FormulaC29H32O13
  • Average mass588.557 Da
  • Monoisotopic mass588.184265 Da
  • ChemSpider ID17460157

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(5S,5aR,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-α-D-glucopyranoside [ACD/IUPAC Name]
(5S,5aR,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl-4,6-O-[(1R)-ethyliden]-α-D-glucopyranosid [German] [ACD/IUPAC Name]
4,6-O-[(1R)-Éthylidène]-α-D-glucopyranoside de (5S,5aR,9R)-9-(4-hydroxy-3,5-diméthoxyphényl)-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]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[4,6-O-[(1R)-ethylidene]-α-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,8aR,9S)- [ACD/Index Name]
(5R,8aR,9S)-9-(((2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6
(5R,8aR,9S)-9-(((2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one
(5R,8aR,9S)-9-((2R,4aR,6S,7R,8R,8aS)-7,8-Dihydroxy-2-methyl-hexahydro-pyrano[3,2-d][1,3]dioxin-6-yloxy)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one
(5S,5aR,9R)-5-[[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 798.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 121.7±3.0 kJ/mol
    Flash Point: 263.6±26.4 °C
    Index of Refraction: 1.662
    Molar Refractivity: 140.1±0.4 cm3
    #H bond acceptors: 13
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.87
    ACD/KOC (pH 5.5): 54.36
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.86
    ACD/KOC (pH 7.4): 54.21
    Polar Surface Area: 161 Å2
    Polarizability: 55.5±0.5 10-24cm3
    Surface Tension: 76.5±5.0 dyne/cm
    Molar Volume: 378.5±5.0 cm3

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