2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C77H126B4F12O28S4 — CID 157479312

About 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157479312) has the molecular formula C77H126B4F12O28S4 and a molecular weight of 1899.32 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157479312
• Molecular Formula: C77H126B4F12O28S4
• Molecular Weight: 1899.32 g/mol
• Exact Mass: 1898.75
• IUPAC Name: 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)C=C(B2OC(C)(C)C(C)(C)O2)CCO1.CC1(C)C=C(OS(=O)(=O)C(F)(F)F)CCO1.CC1(C)C=C(OS(=O)(=O)C(F)(F)F)CCO1.CC1(C)CC(=O)CCO1.CC1(C)CC(B2OC(C)(C)C(C)(C)O2)=CCO1.CC1(C)CC(OS(=O)(=O)C(F)(F)F)=CCO1.CC1(C)CC(OS(=O)(=O)C(F)(F)F)=CCO1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/2C13H23BO3.C12H24B2O4.4C8H11F3O4S.C7H12O2/c2*1-11(2)9-10(7-8-15-11)14-16-12(3,4)13(5,6)17-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;4*1-7(2)5-6(3-4-14-7)15-16(12,13)8(9,10)11;1-7(2)5-6(8)3-4-9-7/h9H,7-8H2,1-6H3;7H,8-9H2,1-6H3;1-8H3;2*5H,3-4H2,1-2H3;2*3H,4-5H2,1-2H3;3-5H2,1-2H3
• InChIKey: BVYYBLWAMLHDSP-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 329.00 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1899.32
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157479312) is 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)C=C(B2OC(C)(C)C(C)(C)O2)CCO1.CC1(C)C=C(OS(=O)(=O)C(F)(F)F)CCO1.CC1(C)C=C(OS(=O)(=O)C(F)(F)F)CCO1.CC1(C)CC(=O)CCO1.CC1(C)CC(B2OC(C)(C)C(C)(C)O2)=CCO1.CC1(C)CC(OS(=O)(=O)C(F)(F)F)=CCO1.CC1(C)CC(OS(=O)(=O)C(F)(F)F)=CCO1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is BVYYBLWAMLHDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H23BO3.C12H24B2O4.4C8H11F3O4S.C7H12O2/c2*1-11(2)9-10(7-8-15-11)14-16-12(3,4)13(5,6)17-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;4*1-7(2)5-6(3-4-14-7)15-16(12,13)8(9,10)11;1-7(2)5-6(8)3-4-9-7/h9H,7-8H2,1-6H3;7H,8-9H2,1-6H3;1-8H3;2*5H,3-4H2,1-2H3;2*3H,4-5H2,1-2H3;3-5H2,1-2H3.

What are the key properties of 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1899.32 g/mol, XLogP of 16.62, 11 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157479312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).