3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2,8-dimethyl-4H-chromen-4-one

• ChemBase ID: 184481
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1oc2c(C)c(O)ccc2c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H16O5/c1-10-14(20)5-4-13-18(21)17(11(2)24-19(10)13)12-3-6-15-16(9-12)23-8-7-22-15/h3-6,9,20H,7-8H2,1-2H3
• InChIKey: INFPCDUSXYSBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2,8-dimethyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2,8-dimethylchromen-4-one

Database IDs

• PubChem SID: 164240391
• PubChem CID: 5420886

CALCULATED PROPERTIES

• Acid pKa: 6.909528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.246146
• LogD (pH = 7.4): 2.659143
• Log P: 3.2626297
• Molar Refractivity: 89.5388 cm^3
• Polarizability: 33.79646 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds