(2S)-7-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 3884
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccccc1
• InChI: InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1
• InChIKey: SWAJPHCXKPCPQZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5,4'-dideoxyflavanone
• Synonyms: 5,4'-Dideoxyflavanone

Database IDs

• PubChem SID: 160967320; 46507009
• PubChem CID: 688857

CALCULATED PROPERTIES

ALOGPS 2.1

• Solubility (Water): 1.11e-01 g/l
• Log P: 3.27
• LOG S: -3.33

JChem

• Acid pKa: 7.7979755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7900724
• LogD (pH = 7.4): 2.6473227
• Log P: 2.7922387
• Molar Refractivity: 67.328 cm^3
• Polarizability: 26.043762 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB04274

Drug information: experimental