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

• ChemBase ID: 184962
• Molecular Formular: C16H14O6
• Molecular Mass: 302.27876
• Monoisotopic Mass: 302.07903817
• SMILES: c1(c(c(c(cc1)O)O)O)C(=O)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc(c(c1O)O)O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H14O6/c17-11-3-2-10(15(19)16(11)20)12(18)7-9-1-4-13-14(8-9)22-6-5-21-13/h1-4,8,17,19-20H,5-7H2
• InChIKey: KPXGYSOEVDIKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240872
• PubChem CID: 728447

CALCULATED PROPERTIES

• Acid pKa: 7.9721966
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.616219
• LogD (pH = 7.4): 2.5154767
• Log P: 2.6176698
• Molar Refractivity: 78.0828 cm^3
• Polarizability: 29.840626 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