2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one

• ChemBase ID: 184808
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1(C(=O)Cc2cc3c(OCCCO3)cc2)c(cc(cc1O)O)O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)C(=O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H16O6/c18-11-8-13(20)17(14(21)9-11)12(19)6-10-2-3-15-16(7-10)23-5-1-4-22-15/h2-3,7-9,18,20-21H,1,4-6H2
• InChIKey: JRNMDVRPGUTXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4,6-trihydroxyphenyl)ethanone

Database IDs

• PubChem SID: 164240718
• PubChem CID: 764012

CALCULATED PROPERTIES

• Acid pKa: 7.9988313
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.3262644
• LogD (pH = 7.4): 3.2308025
• Log P: 3.3276296
• Molar Refractivity: 82.9482 cm^3
• Polarizability: 31.67085 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds