5-hydroxy-3-(4-hydroxyphenyl)-7-(propan-2-yloxy)-4H-chromen-4-one

• ChemBase ID: 195607
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(=O)c2c(occ1c1ccc(cc1)O)cc(cc2O)OC(C)C
• Canonical SMILES: CC(Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C18H16O5/c1-10(2)23-13-7-15(20)17-16(8-13)22-9-14(18(17)21)11-3-5-12(19)6-4-11/h3-10,19-20H,1-2H3
• InChIKey: GBXSXYPMIFTYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-hydroxyphenyl)-7-(propan-2-yloxy)-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-3-(4-hydroxyphenyl)-7-isopropoxychromen-4-one

Database IDs

• PubChem SID: 164251517
• PubChem CID: 5308744

CALCULATED PROPERTIES

• Acid pKa: 8.388623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9955926
• LogD (pH = 7.4): 3.9532452
• Log P: 3.9961495
• Molar Refractivity: 85.3326 cm^3
• Polarizability: 32.6862 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds