methyl 4,5-dimethoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 291118
• Molecular Formular: C16H23BO6
• Molecular Mass: 322.16122
• Monoisotopic Mass: 322.15876886
• SMILES: O=C(OC)c1cc(OC)c(OC)cc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1B1OC(C(O1)(C)C)(C)C)OC
• InChI: InChI=1S/C16H23BO6/c1-15(2)16(3,4)23-17(22-15)11-9-13(20-6)12(19-5)8-10(11)14(18)21-7/h8-9H,1-7H3
• InChIKey: TUPWLISYCDGHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Methyl 4,5-dimethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Database IDs

• CAS Number: 1201566-80-4
• MDL Number: MFCD16036165
• PubChem SID: 180676649
• PubChem CID: 44556654

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5426
• LogD (pH = 7.4): 3.5426
• Log P: 3.5426
• Molar Refractivity: 80.6648 cm^3
• Polarizability: 33.486195 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%