Petasiphenone

Base Information

• Chemical Name: Petasiphenone
• CAS No.: 162616-81-1
• Molecular Formula: C17H14 O7
• Molecular Weight: 330.29
• UNII: 80JLG0ZRHZ
• DSSTox Substance ID: DTXSID801141069
• Metabolomics Workbench ID: 45048
• Nikkaji Number: J630.840F
• Wikidata: Q27269148
• Mol file: 162616-81-1.mol

Synonyms:3,4-dihydroxyphenacyl caffeate phenylpropanoid ester;petasiphenone

Chemical Property of Petasiphenone

Chemical Property:

• PSA: 124.29000
• LogP: 1.94830
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 330.07395278
• Heavy Atom Count: 24
• Complexity: 476

Purity/Quality:

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MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)OCC(=O)C2=CC(=C(C=C2)O)O)O)O
• Isomeric SMILES: C1=CC(=C(C=C1/C=C/C(=O)OCC(=O)C2=CC(=C(C=C2)O)O)O)O

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