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

• ChemBase ID: 185071
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H14O5/c19-12-3-4-13-16(9-12)23-10-14(18(13)20)11-2-5-15-17(8-11)22-7-1-6-21-15/h2-5,8-10,19H,1,6-7H2
• InChIKey: LCOWSUJCLFXLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240981
• PubChem CID: 5400281

CALCULATED PROPERTIES

• Acid pKa: 6.477861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.56396
• LogD (pH = 7.4): 1.6604053
• Log P: 2.6070952
• Molar Refractivity: 83.5439 cm^3
• Polarizability: 32.033566 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