5-Methylcoumarin-4-gentiobioside

Base Information

• Chemical Name: 5-Methylcoumarin-4-gentiobioside
• CAS No.: 109974-32-5
• Molecular Formula: C22H28 O13
• Molecular Weight: 500.45
• DSSTox Substance ID: DTXSID20149086
• Wikidata: Q83014763
• Mol file: 109974-32-5.mol

Synonyms:5-MCGB;5-methylcoumarin-4-gentiobioside

Chemical Property of 5-Methylcoumarin-4-gentiobioside

Chemical Property:

• Vapor Pressure: 2.54E-30mmHg at 25°C
• Boiling Point: 844.7°Cat760mmHg
• Flash Point: 291°C
• PSA: 208.74000
• Density: 1.65g/cm³
• LogP: -2.89570
• XLogP3: -2.3
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 500.15299094
• Heavy Atom Count: 35
• Complexity: 776

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=CC=C1)OC(=O)C=C2OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
• Isomeric SMILES: CC1=C2C(=CC=C1)OC(=O)C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O