2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one

• ChemBase ID: 184408
• Molecular Formular: C16H14O6
• Molecular Mass: 302.27876
• Monoisotopic Mass: 302.07903817
• SMILES: c1(C(=O)Cc2cc3c(OCCO3)cc2)c(cc(cc1O)O)O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)C(=O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H14O6/c17-10-7-12(19)16(13(20)8-10)11(18)5-9-1-2-14-15(6-9)22-4-3-21-14/h1-2,6-8,17,19-20H,3-5H2
• InChIKey: PKOYQBUAMKAMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240318
• PubChem CID: 764011

CALCULATED PROPERTIES

• Acid pKa: 7.9988313
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.2663047
• LogD (pH = 7.4): 3.170843
• Log P: 3.2676697
• Molar Refractivity: 78.0828 cm^3
• Polarizability: 29.839668 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds