2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,7-dimethyl-4H-chromen-4-one

• ChemBase ID: 184116
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)C)C)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1cc2c(cc1C)oc(c(c2=O)O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H16O5/c1-10-7-13-15(8-11(10)2)24-19(18(21)17(13)20)12-3-4-14-16(9-12)23-6-5-22-14/h3-4,7-9,21H,5-6H2,1-2H3
• InChIKey: PGWGPYWVEYUYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,7-dimethyl-4H-chromen-4-one
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,7-dimethylchromen-4-one

Database IDs

• PubChem SID: 164240026
• PubChem CID: 928573

CALCULATED PROPERTIES

• Acid pKa: 9.218731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.260453
• LogD (pH = 7.4): 3.253995
• Log P: 3.260536
• Molar Refractivity: 89.9784 cm^3
• Polarizability: 33.72797 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds