ChemSpider 2D Image | 9-[(4,6-O-Ethylidene-b-D-glucopyranosyl)oxy]-5,8,8a,9-tetrahydro-5(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one | C29H32O13

9-[(4,6-O-Ethylidene-b-D-glucopyranosyl)oxy]-5,8,8a,9-tetrahydro-5(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one

  • Molecular FormulaC29H32O13
  • Average mass588.557 Da
  • Monoisotopic mass588.184265 Da
  • ChemSpider ID4447613
  • defined stereocentres - 8 of 10 defined stereocentres


More details:






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

(5R,5aR)-9-{[(2R,4aR,6R,7R,8R,8aS)-7,8-Dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-on
(5R,5aR)-9-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
(5R,5aR)-9-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-méthylhexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-5-(4-hydroxy-3,5-diméthoxyphényl)-5,8,8a,9-tétrahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-6(5aH)
(5R,5aR)-9-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-méthylhexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-5-(4-hydroxy-3,5-diméthoxyphényl)-5,8,8a,9-tétrahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-6(5aH)-one
(8aR,9R)-5-[[(2R,4aR,6R,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-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
(8aR,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]-b-D-glucopyranoside
(8aR,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]-β-D-glucopyranoside [ACD/IUPAC Name]
(8aR,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]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(8aR,9R)-9-[4-hydroxy-3,5-bis(methyloxy)phenyl]-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]-β-D-glucopyranoside
4,6-O-[(1R)-Éthylidène]-β-D-glucopyranoside de (8aR,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]
More...

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

BMY 40481 [DBID]
NSC 141540 [DBID]

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

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

Click to predict properties on the Chemicalize site






Advertisement