3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7,8-dihydroxy-4H-chromen-4-one

• ChemBase ID: 182941
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c(=O)c2c(oc1)c(c(cc2)O)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1O)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H14O6/c19-13-4-3-11-16(20)12(9-24-18(11)17(13)21)10-2-5-14-15(8-10)23-7-1-6-22-14/h2-5,8-9,19,21H,1,6-7H2
• InChIKey: NJIPHPGCHIGNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7,8-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7,8-dihydroxychromen-4-one

Database IDs

• PubChem SID: 164238851
• PubChem CID: 5420844

CALCULATED PROPERTIES

• Acid pKa: 6.702749
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2773278
• LogD (pH = 7.4): 1.5429919
• Log P: 2.30353
• Molar Refractivity: 85.5248 cm^3
• Polarizability: 32.670155 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds