(2S)-7-(acetyloxy)-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-5-yl acetate

• ChemBase ID: 186411
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c12C(=O)C[C@H](Oc1cc(cc2OC(=O)C)OC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)Oc1cc2O[C@@H](CC(=O)c2c(c1)OC(=O)C)c1ccccc1
• InChI: InChI=1S/C19H16O6/c1-11(20)23-14-8-17(24-12(2)21)19-15(22)10-16(25-18(19)9-14)13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3/t16-/m0/s1
• InChIKey: YZOMNXCYSIYMOX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7-(acetyloxy)-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-5-yl acetate
• IUPAC Traditional name: (2S)-7-(acetyloxy)-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-5-yl acetate
• Synonyms: NPD; Pinocembrin diacetate

Database IDs

• CAS Number: 111441-88-4
• PubChem SID: 164242321
• PubChem CID: 6546286

CALCULATED PROPERTIES

• Acid pKa: 13.814172
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3103259
• LogD (pH = 7.4): 2.3103259
• Log P: 2.3103259
• Molar Refractivity: 87.6119 cm^3
• Polarizability: 34.33732 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Classification: Derivatives & analogs of Natural Compounds