2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Base Information

• Chemical Name: 2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• CAS No.: 32727-29-0
• Molecular Formula: C21H24O9
• Molecular Weight: 420.416
• European Community (EC) Number: 803-509-3
• Wikipedia: Isorhapontin
• Mol file: 32727-29-0.mol

Synonyms:32727-29-0

Chemical Property of 2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Property:

• Vapor Pressure: 3.84E-16mmHg at 25°C
• Melting Point: 193-194 °C(Solv: methanol (67-56-1); chloroform (67-66-3))
• Boiling Point: 721.1°Cat760mmHg
• PKA: 9.16±0.10(Predicted)
• Flash Point: 389.9°C
• PSA: 149.07000
• Density: 1.498g/cm³
• LogP: 0.45550
• Storage Temp.: ?20°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 420.14203234
• Heavy Atom Count: 30
• Complexity: 559

Purity/Quality:

99% ^*data from raw suppliers

Isorhapontin ≥95% (LC/MS-ELSD) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: N
• Statements: 50
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
• Isomeric SMILES: COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O