4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane

C22H40B2O4 — CID 10992777

About 4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane (PubChem CID 10992777) has the molecular formula C22H40B2O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane
• PubChem CID: 10992777
• Molecular Formula: C22H40B2O4
• Molecular Weight: 390.18 g/mol
• Exact Mass: 390.31
• IUPAC Name: 4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane
• SMILES: C=C(B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCCCC[C@@H]1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C22H40B2O4/c1-16(23-25-19(2,3)20(4,5)26-23)17-14-12-10-11-13-15-18(17)24-27-21(6,7)22(8,9)28-24/h17-18H,1,10-15H2,2-9H3/t17-,18-/m0/s1
• InChIKey: XRNVOPPVHNBJES-ROUUACIJSA-N
• XLogP: 5.61
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.18
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane (CID 10992777) is 4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane.

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

The canonical SMILES for 4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCCCC[C@@H]1B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is XRNVOPPVHNBJES-ROUUACIJSA-N. The full InChI is InChI=1S/C22H40B2O4/c1-16(23-25-19(2,3)20(4,5)26-23)17-14-12-10-11-13-15-18(17)24-27-21(6,7)22(8,9)28-24/h17-18H,1,10-15H2,2-9H3/t17-,18-/m0/s1.

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

4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane has a molecular weight of 390.18 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 10992777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).