cis-Miyabenol C

Base Information

• Chemical Name: cis-Miyabenol C
• CAS No.: 168037-22-7
• Molecular Formula: C42H32O9
• Molecular Weight: 680.69800
• DSSTox Substance ID: DTXSID301099857
• Metabolomics Workbench ID: 49415
• Nikkaji Number: J391.909I,J663.400A
• Wikidata: Q104403536
• Mol file: 168037-22-7.mol

Synonyms:cis-Miyabenol C;168037-22-7;DTXSID301099857;AKOS040761512;FS-7716;[3,4'-Bibenzofuran]-6,6'-diol, 3'-(3,5-dihydroxyphenyl)-2,2',3,3'-tetrahydro-2,2'-bis(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl]-, (2S,2'R,3S,3'R)-

Chemical Property of cis-Miyabenol C

Chemical Property:

• Boiling Point: 886.4±65.0 °C(Predicted)
• PKA: 9.25±0.10(Predicted)
• PSA: 160.07000
• Density: 1.484±0.06 g/cm3(Predicted)
• LogP: 8.32740
• XLogP3: 7.7
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 680.20463259
• Heavy Atom Count: 51
• Complexity: 1150

Purity/Quality:

99%, ^*data from raw suppliers

cis-MiyabenolC ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1/C=C\C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O