1,3,4,5-tetra-O-galloylquinic acid

Base Information

• Chemical Name: 1,3,4,5-tetra-O-galloylquinic acid
• CAS No.: 109008-79-9
• Molecular Formula: C35H28O22
• Molecular Weight: 800.58362
• NSC Number: 692278
• DSSTox Substance ID: DTXSID70910965,DTXSID001295892
• Nikkaji Number: J546.504D
• ChEMBL ID: CHEMBL36985
• Mol file: 109008-79-9.mol

Synonyms:1,3,4,5-tetra-O-galloylquinic acid;1,3,4,5-tetraGQA

Chemical Property of 1,3,4,5-tetra-O-galloylquinic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1250.6°Cat760mmHg
• Flash Point: 390°C
• PSA: 385.26000
• Density: 2.02g/cm³
• LogP: 1.60460
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 13
• Exact Mass: 800.10722252
• Heavy Atom Count: 57
• Complexity: 1370

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(C(CC1(C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
• Isomeric SMILES: C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

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