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

• ChemBase ID: 181879
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2O)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C19H16O6/c1-10-17(11-3-4-14-15(7-11)24-6-2-5-23-14)19(22)18-13(21)8-12(20)9-16(18)25-10/h3-4,7-9,20-21H,2,5-6H2,1H3
• InChIKey: LVOYLLOLYGVLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237789
• PubChem CID: 5394360

CALCULATED PROPERTIES

• Acid pKa: 6.599424
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1226084
• LogD (pH = 7.4): 2.3056562
• Log P: 3.1556027
• Molar Refractivity: 91.3439 cm^3
• Polarizability: 34.502148 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds