4,4,5,5-tetramethyl-2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1,3,2-dioxaborolane

• ChemBase ID: 180428
• Molecular Formular: C18H19BO3
• Molecular Mass: 294.15266
• Monoisotopic Mass: 294.14272487
• SMILES: o1c2c(c3c1cccc3)cc(cc2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C18H19BO3/c1-17(2)18(3,4)22-19(21-17)12-9-10-16-14(11-12)13-7-5-6-8-15(13)20-16/h5-11H,1-4H3
• InChIKey: GDWJKTGSLLXSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1,3,2-dioxaborolane
• Synonyms: Dibenzofuran, 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

Database IDs

• CAS Number: 947770-80-1
• PubChem SID: 164236338
• PubChem CID: 66545392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2738
• LogD (pH = 7.4): 5.2738
• Log P: 5.2738
• Molar Refractivity: 80.8819 cm^3
• Polarizability: 35.99417 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false