3',6-Disinapoylsucrose

Base Information

• Chemical Name: 3',6-Disinapoylsucrose
• CAS No.: 139891-98-8
• Molecular Formula: C34H42 O19
• Molecular Weight: 754.69
• UNII: XNG7ST1C16
• DSSTox Substance ID: DTXSID401314173
• Nikkaji Number: J1.132.739G,J938.377H
• Wikidata: Q104995276
• Metabolomics Workbench ID: 132140
• ChEMBL ID: CHEMBL3581233
• Mol file: 139891-98-8.mol

Synonyms:(3-sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside;3-SF-6-SGlu;beta-D-(3-sinapoyl)fructofuranosyl-alpha-D-(6-sinapoyl)glucopyranoside

Chemical Property of 3',6-Disinapoylsucrose

Chemical Property:

• Melting Point: 129-130℃
• Boiling Point: 988.0±65.0 °C(Predicted)
• PKA: 9.75±0.36(Predicted)
• PSA: 279.05000
• Density: 1.56±0.1 g/cm3(Predicted)
• LogP: -1.42140
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 17
• Exact Mass: 754.23202911
• Heavy Atom Count: 53
• Complexity: 1210

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

3,6a€?-disinapoylsucrose 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O
• Isomeric SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O