2-Coumaroyl-1-galloylglucose

Base Information

• Chemical Name: 2-Coumaroyl-1-galloylglucose
• CAS No.: 94356-18-0
• Molecular Formula: C₂₂H₂₂O₁₂
• Molecular Weight: 478.409
• DSSTox Substance ID: DTXSID001122304

Synonyms:2-Coumaroyl-1-galloylglucose;DTXSID001122304;94356-18-0;beta-D-Glucopyranose, 2-[3-(4-hydroxyphenyl)-2-propenoate] 1-(3,4,5-trihydroxybenzoate), (E)-

Chemical Property of 2-Coumaroyl-1-galloylglucose

Chemical Property:

• XLogP3: 0.9
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 478.11112613
• Heavy Atom Count: 34
• Complexity: 709

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Safty Information:

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MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O)O

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