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

• ChemBase ID: 181012
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1(C(=O)Cc2cc3c(OCCO3)cc2)c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H14O5/c17-11-2-3-12(14(19)9-11)13(18)7-10-1-4-15-16(8-10)21-6-5-20-15/h1-4,8-9,17,19H,5-7H2
• InChIKey: LYEBOTAMLVBLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236922
• PubChem CID: 927576

CALCULATED PROPERTIES

• Acid pKa: 7.874374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9194174
• LogD (pH = 7.4): 2.7965686
• Log P: 2.921235
• Molar Refractivity: 76.1019 cm^3
• Polarizability: 29.196665 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds