5,7-dihydroxy-3-phenoxy-4H-chromen-4-one

• ChemBase ID: 183553
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c12c(=O)c(coc1cc(cc2O)O)Oc1ccccc1
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C15H10O5/c16-9-6-11(17)14-12(7-9)19-8-13(15(14)18)20-10-4-2-1-3-5-10/h1-8,16-17H
• InChIKey: BTXMPQREBZRAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-phenoxy-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-3-phenoxychromen-4-one

Database IDs

• PubChem SID: 164239463
• PubChem CID: 5420865

CALCULATED PROPERTIES

• Acid pKa: 6.457875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2243254
• LogD (pH = 7.4): 2.30025
• Log P: 3.2693782
• Molar Refractivity: 71.4772 cm^3
• Polarizability: 27.112038 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds