2-{1,4-dioxaspiro[4.5]dec-7-en-7-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 65301
• Molecular Formular: C14H23BO4
• Molecular Mass: 266.14102
• Monoisotopic Mass: 266.16893962
• SMILES: C12(OCCO1)CCC=C(B1OC(C(O1)(C)C)(C)C)C2
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCCC2(C1)OCCO2
• InChI: InChI=1S/C14H23BO4/c1-12(2)13(3,4)19-15(18-12)11-6-5-7-14(10-11)16-8-9-17-14/h6H,5,7-10H2,1-4H3
• InChIKey: XSOMCRLPERTSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dioxaspiro[4.5]dec-7-en-7-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-{1,4-dioxaspiro[4.5]dec-7-en-7-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(1,4-dioxaspiro-[4.5]dec-7-en-7-yl)-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1049730-46-2
• MDL Number: MFCD11110349
• PubChem SID: 162031040
• PubChem CID: 45158874

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5444
• LogD (pH = 7.4): 2.5444
• Log P: 2.5444
• Molar Refractivity: 69.1801 cm^3
• Polarizability: 28.846746 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%