ChemSpider 2D Image | Simplexoside | C26H30O11

Simplexoside

  • Molecular FormulaC26H30O11
  • Average mass518.510 Da
  • Monoisotopic mass518.178833 Da
  • ChemSpider ID391321

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

4-[(1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl β-D-glucopyranoside
4-[(1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
4-[(1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
74061-78-2 [RN]
Simplexoside
β-D-Glucopyranoside de 4-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tétrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-méthoxyphényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl [ACD/Index Name]

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

C10885 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 728.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 394.2±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.83
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.83
Polar Surface Area: 146 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 355.7±3.0 cm3

Click to predict properties on the Chemicalize site


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