[(2R,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Base Information

• Chemical Name: [(2R,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• CAS No.: 80446-63-5
• Molecular Formula: C27H26 O12
• Molecular Weight: 542.49
• DSSTox Substance ID: DTXSID201118476
• Nikkaji Number: J702.426F,J1.471.933D
• Mol file: 80446-63-5.mol

Synonyms:3,4',5-TOHS-6''-GGlc;3,4',5-trihydroxystilbene-4'-O-(6''-O-galloyl)glucopyranoside;3,4',5-trihydroxystilbene-4'-O-(6''-O-galloyl)glucopyranoside, (E)-isomer

Chemical Property of [(2R,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Chemical Property:

• PSA: 206.60000
• LogP: 1.42840
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 542.14242626
• Heavy Atom Count: 39
• Complexity: 795

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O