3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 191979
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C19H16O5/c1-11-18(19(21)14-5-4-13(20)10-16(14)24-11)12-3-6-15-17(9-12)23-8-2-7-22-15/h3-6,9-10,20H,2,7-8H2,1H3
• InChIKey: JYEKLZXGJABOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-2-methylchromen-4-one

Database IDs

• PubChem SID: 164247889
• PubChem CID: 5397315

CALCULATED PROPERTIES

• Acid pKa: 6.4693537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7652225
• LogD (pH = 7.4): 1.855377
• Log P: 2.809168
• Molar Refractivity: 89.363 cm^3
• Polarizability: 33.87037 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