ChemSpider 2D Image | (5S,5aR,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 (5xi)-4,6-O-[(1R)-ethylidene]-beta-D-xylo-hexopyranoside | C29H32O13

(5S,5aR,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 (5ξ)-4,6-O-[(1R)-ethylidene]-β-D-xylo-hexopyranoside

  • Molecular FormulaC29H32O13
  • Average mass588.557 Da
  • Monoisotopic mass588.184265 Da
  • ChemSpider ID58803637

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(5S,5aR,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 (5ξ)-4,6-O-[(1R)-ethylidene]-β-D-xylo-hexopyranoside [ACD/IUPAC Name]
(5S,5aR,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-(5ξ)-4,6-O-[(1R)-ethyliden]-β-D-xylo-hexopyranosid [German] [ACD/IUPAC Name]
(5ξ)-4,6-O-[(1R)-Éthylidène]-β-D-xylo-hexopyranoside de (5S,5aR,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]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[(5ξ)-4,6-O-[(1R)-ethylidene]-β-D-xylo-hexopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)- [ACD/Index Name]
33419-42-0 [RN]

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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