6'-coumaroyl-1'-O-[2-(3,4-dihydroxyphenyl)ethyl]-beta-D-glucopyranoside

Base Information

• Chemical Name: 6'-coumaroyl-1'-O-[2-(3,4-dihydroxyphenyl)ethyl]-beta-D-glucopyranoside
• CAS No.: 117585-36-1
• Molecular Formula: C23H26 O10
• Molecular Weight: 462.44700
• ChEMBL ID: CHEMBL469622
• DSSTox Substance ID: DTXSID201317202
• Metabolomics Workbench ID: 64051
• Nikkaji Number: J2.227.367A
• Wikidata: Q27134146
• Mol file: 117585-36-1.mol

Synonyms:6'-coumaroyl-1'-O-[2-(3,4-dihydroxyphenyl)ethyl]-beta-D-glucopyranoside;CHEBI:65664;2-(3,4-dihydroxyphenyl)ethyl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside;Neosyringalide;CHEMBL469622;DTXSID201317202;117585-36-1;Q27134146;[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Chemical Property of 6'-coumaroyl-1'-O-[2-(3,4-dihydroxyphenyl)ethyl]-beta-D-glucopyranoside

Chemical Property:

• PSA: 166.14000
• LogP: 0.42670
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 462.15259702
• Heavy Atom Count: 33
• Complexity: 635

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O