Isotaxiresinol

Base Information

• Chemical Name: Isotaxiresinol
• CAS No.: 26194-57-0
• Molecular Formula: C19H22 O6
• Molecular Weight: 346.37
• DSSTox Substance ID: DTXSID701346133
• Nikkaji Number: J238.008K
• Wikidata: Q27138533
• ChEMBL ID: CHEMBL1668111
• Mol file: 26194-57-0.mol

Synonyms:isotaxiresinol

Chemical Property of Isotaxiresinol

Chemical Property:

• Melting Point: 171 °C
• Boiling Point: 607.6±55.0 °C(Predicted)
• PKA: 9.72±0.10(Predicted)
• PSA: 110.38000
• Density: 1.348±0.06 g/cm3(Predicted)
• LogP: 1.71700
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 346.14163842
• Heavy Atom Count: 25
• Complexity: 432

Purity/Quality:

98% ^*data from raw suppliers

Isotaxiresinol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O
• Isomeric SMILES: COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O