[2-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

Base Information

• Chemical Name: [2-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
• CAS No.: 21018-84-8
• Molecular Formula: C29H30O13
• Molecular Weight: 586.549
• European Community (EC) Number: 639-021-0
• DSSTox Substance ID: DTXSID10864973
• Wikipedia: Amarogentin
• Wikidata: Q110196637
• Mol file: 21018-84-8.mol

Synonyms:21018-84-8;DTXSID10864973;[2-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate;5-Ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2-O-(3,3',5-trihydroxy[1,1'-biphenyl]-2-carbonyl)hexopyranoside

Chemical Property of [2-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 229-230° (monohydrate)
• Refractive Index: 1.692
• Boiling Point: 928.513 °C at 760 mmHg
• PKA: 7.42±0.40(Predicted)
• Flash Point: 306.944 °C
• PSA: 201.67000
• Density: 1.59 g/cm³
• LogP: 1.05690
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 586.16864101
• Heavy Atom Count: 42
• Complexity: 1020

Purity/Quality:

≥98% ^*data from raw suppliers

Amarogentin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O