methyl (1S,4aS,7R,7aS)-4'-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

Base Information

• Chemical Name: methyl (1S,4aS,7R,7aS)-4'-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
• CAS No.: 80416-52-0
• Molecular Formula: C30H32O14
• Molecular Weight: 616.5667
• Wikidata: Q104252128
• Mol file: 80416-52-0.mol

Synonyms:plumieride coumarate glucoside

Chemical Property of methyl (1S,4aS,7R,7aS)-4'-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

Chemical Property:

• Boiling Point: 870.9°Cat760mmHg
• PKA: 8.57±0.15(Predicted)
• Flash Point: 283.8°C
• PSA: 207.74000
• Density: 1.55g/cm³
• LogP: -0.40900
• Storage Temp.: ?20°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 10
• Exact Mass: 616.17920569
• Heavy Atom Count: 44
• Complexity: 1230

Purity/Quality:

98% ^*data from raw suppliers

Plumeride p-coumarate ≥90% (LC/MS-ELSD) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)OC(=O)C=CC5=CC=C(C=C5)O
• Isomeric SMILES: CC(C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)OC(=O)/C=C/C5=CC=C(C=C5)O