tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane

C24H40BFO3Si — CID 154713037

About tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane

tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane (PubChem CID 154713037) has the molecular formula C24H40BFO3Si and a molecular weight of 434.48 g/mol. Its IUPAC name is tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane
• PubChem CID: 154713037
• Molecular Formula: C24H40BFO3Si
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.28
• IUPAC Name: tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane
• SMILES: C=CC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C24H40BFO3Si/c1-11-12-19(25-28-23(5,6)24(7,8)29-25)17-21(18-13-15-20(26)16-14-18)27-30(9,10)22(2,3)4/h11,13-16,19,21H,1,12,17H2,2-10H3/t19-,21+/m1/s1
• InChIKey: RZXGFWKFTYZVSN-CTNGQTDRSA-N
• XLogP: 7.32
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane (CID 154713037) is tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane is C=CC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane?

The InChIKey is RZXGFWKFTYZVSN-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H40BFO3Si/c1-11-12-19(25-28-23(5,6)24(7,8)29-25)17-21(18-13-15-20(26)16-14-18)27-30(9,10)22(2,3)4/h11,13-16,19,21H,1,12,17H2,2-10H3/t19-,21+/m1/s1.

What are the key properties of tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane?

tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane has a molecular weight of 434.48 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S,3R)-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]-dimethylsilane is sourced from PubChem (CID 154713037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).