Simplexoside

Base Information

• Chemical Name: Simplexoside
• CAS No.: 74061-78-2
• Molecular Formula: C26H30O11
• Molecular Weight: 518.5098
• DSSTox Substance ID: DTXSID70332042
• Nikkaji Number: J2.781.946J
• Wikidata: Q27108290
• Metabolomics Workbench ID: 69599
• ChEMBL ID: CHEMBL2442734

Synonyms:Simplexoside;74061-78-2;CHEBI:9149;C10885;(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;AC1L9DVN;CHEMBL2442734;DTXSID70332042;Q27108290

Chemical Property of Simplexoside

Chemical Property:

• Vapor Pressure: 2.95E-22mmHg at 25°C
• Boiling Point: 728.2°C at 760 mmHg
• Flash Point: 394.2°C
• PSA: 145.53000
• Density: 1.457g/cm³
• LogP: 0.67780
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 518.17881177
• Heavy Atom Count: 37
• Complexity: 771

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC6C(C(C(C(O6)CO)O)O)O
• Isomeric SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

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