Simmondsin 2'-ferulate

Base Information

• Chemical Name: Simmondsin 2'-ferulate
• CAS No.: 67411-22-7
• Molecular Formula: C26H33 N O12
• Molecular Weight: 551.5397
• Wikidata: Q110184927
• Mol file: 67411-22-7.mol

Synonyms:67411-22-7;Simmondsin 2'-ferulate;[(2R,3R,4S,5S,6R)-2-[(1R,2Z,3S,4R,5S)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;Acetonitrile, (2-hydroxy-6-((2-O-(3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-3,4-ethoxycyclohexylidene)-, (1Z,2alpha,3beta,4beta,6beta)-

Chemical Property of Simmondsin 2'-ferulate

Chemical Property:

• Vapor Pressure: 2.07E-26mmHg at 25°C
• Boiling Point: 791.5°Cat760mmHg
• PKA: 8.60±0.20(Predicted)
• Flash Point: 432.5°C
• PSA: 197.39000
• Density: 1.44g/cm³
• LogP: -0.60542
• XLogP3: -1
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 10
• Exact Mass: 551.20027549
• Heavy Atom Count: 39
• Complexity: 918

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC
• Isomeric SMILES: CO[C@H]1C[C@H](/C(=C\C#N)/[C@@H]([C@H]1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C\C3=CC(=C(C=C3)O)OC