3-O-Acetylpinobanksin

Base Information

• Chemical Name: 3-O-Acetylpinobanksin
• CAS No.: 52117-69-8
• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.295
• DSSTox Substance ID: DTXSID80200127
• Nikkaji Number: J894.646I
• Wikidata: Q27149541
• ChEMBL ID: CHEMBL1094265
• Mol file: 52117-69-8.mol

Synonyms:3-O-Acetylpinobanksin;52117-69-8;Pinobanksin 3-acetate;Pinobanksin-3-acetate;Pinobanksin 3-O-acetate;Pinobanksin acetate;[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate;CHEBI:80490;(2R-trans)-3-(Acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzo pyran-4-one;4H-1-Benzopyran-4-one, 3-(acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R-trans)-;(2R,3R)-5,7-Dihydroxy-4-oxo-2-phenylchroman-3-yl acetate;(2R-trans)-3-(Acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one;3-Acetylpinobanksin;SCHEMBL2438615;CHEMBL1094265;(2R,3R)-pinobanksin 3-acetate;DTXSID80200127;HY-N1854;AKOS030553614;MS-24604;CS-0017723;E87108;Q27149541;[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-chroman-3-yl] acetate;4H-1-Benzopyran-4-one,3-(acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-,(2R,3R)-

Chemical Property of 3-O-Acetylpinobanksin

Chemical Property:

• Vapor Pressure: 1.34E-12mmHg at 25°C
• Melting Point: 173-175 °C
• Boiling Point: 547.6°Cat760mmHg
• PKA: 7.32±0.60(Predicted)
• Flash Point: 205.1°C
• PSA: 93.06000
• Density: 1.46g/cm³
• LogP: 2.34590
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 314.07903816
• Heavy Atom Count: 23
• Complexity: 458

Purity/Quality:

99% ^*data from raw suppliers

PinobanksinAcetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
• Isomeric SMILES: CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
• Uses: Pinobanksin Acetate is a dihydroflavanol found in Propolis with antioxidant and antimcrobial activity.