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

C25H43BO3Si — CID 154713038

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

tert-butyl-dimethyl-[(1S,3R)-1-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]silane (PubChem CID 154713038) has the molecular formula C25H43BO3Si and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1S,3R)-1-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]silane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[(1S,3R)-1-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]silane
• PubChem CID: 154713038
• Molecular Formula: C25H43BO3Si
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.31
• IUPAC Name: tert-butyl-dimethyl-[(1S,3R)-1-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]silane
• SMILES: C=CC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)c1cccc(C)c1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C25H43BO3Si/c1-12-14-21(26-28-24(6,7)25(8,9)29-26)18-22(20-16-13-15-19(2)17-20)27-30(10,11)23(3,4)5/h12-13,15-17,21-22H,1,14,18H2,2-11H3/t21-,22+/m1/s1
• InChIKey: XMSYUXSIBKSKOI-YADHBBJMSA-N
• XLogP: 7.49
• 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	430.51
LogP ≤ 5	7.49
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-dimethyl-[(1S,3R)-1-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]silane?

The IUPAC name of tert-butyl-dimethyl-[(1S,3R)-1-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]silane (CID 154713038) is tert-butyl-dimethyl-[(1S,3R)-1-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]silane.

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

The canonical SMILES for tert-butyl-dimethyl-[(1S,3R)-1-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]silane is C=CC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)c1cccc(C)c1)B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is XMSYUXSIBKSKOI-YADHBBJMSA-N. The full InChI is InChI=1S/C25H43BO3Si/c1-12-14-21(26-28-24(6,7)25(8,9)29-26)18-22(20-16-13-15-19(2)17-20)27-30(10,11)23(3,4)5/h12-13,15-17,21-22H,1,14,18H2,2-11H3/t21-,22+/m1/s1.

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

tert-butyl-dimethyl-[(1S,3R)-1-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]silane has a molecular weight of 430.51 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[(1S,3R)-1-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoxy]silane is sourced from PubChem (CID 154713038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).