(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 4011
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2ccccc2O1
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1
• InChIKey: ZLHVIYHWWQYJID-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-4'-hydroxyflavanone
• Synonyms: 4'-Hydroxyflavanone

Database IDs

• PubChem SID: 160967446; 46508379
• PubChem CID: 688859

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7921927
• LogD (pH = 7.4): 2.7885933
• Log P: 2.7922387
• Molar Refractivity: 67.328 cm^3
• Polarizability: 26.043514 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.15
• LOG S: -3.38
• Solubility (Water): 9.92e-02 g/l

DETAILS

DrugBank - DB04429

Drug information: experimental