4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane

C29H56B4O8 — CID 165416682

About 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane (PubChem CID 165416682) has the molecular formula C29H56B4O8 and a molecular weight of 576.01 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 165416682
• Molecular Formula: C29H56B4O8
• Molecular Weight: 576.01 g/mol
• Exact Mass: 576.43
• IUPAC Name: 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C[C@H](C[C@@H](CB2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C29H56B4O8/c1-22(2)23(3,4)35-30(34-22)18-20(32-38-26(9,10)27(11,12)39-32)17-21(33-40-28(13,14)29(15,16)41-33)19-31-36-24(5,6)25(7,8)37-31/h20-21H,17-19H2,1-16H3/t20-,21-/m0/s1
• InChIKey: MWKGTCPUCUXHPJ-SFTDATJTSA-N
• XLogP: 6.49
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.01
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane (CID 165416682) is 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(C[C@H](C[C@@H](CB2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane?

The InChIKey is MWKGTCPUCUXHPJ-SFTDATJTSA-N. The full InChI is InChI=1S/C29H56B4O8/c1-22(2)23(3,4)35-30(34-22)18-20(32-38-26(9,10)27(11,12)39-32)17-21(33-40-28(13,14)29(15,16)41-33)19-31-36-24(5,6)25(7,8)37-31/h20-21H,17-19H2,1-16H3/t20-,21-/m0/s1.

What are the key properties of 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane has a molecular weight of 576.01 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[(2R,4R)-1,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165416682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).