methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate

C25H43BO5Si — CID 175753270

About methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate

methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate (PubChem CID 175753270) has the molecular formula C25H43BO5Si and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate
• PubChem CID: 175753270
• Molecular Formula: C25H43BO5Si
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.30
• IUPAC Name: methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate
• SMILES: COC(=O)CCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C25H43BO5Si/c1-17(2)32(18(3)4,19(5)6)29-22-15-20(12-13-23(27)28-11)14-21(16-22)26-30-24(7,8)25(9,10)31-26/h14-19H,12-13H2,1-11H3
• InChIKey: DEEJNLBUBVXKGG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate?

The IUPAC name of methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate (CID 175753270) is methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate.

What is the SMILES notation for methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate?

The canonical SMILES for methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate is COC(=O)CCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate?

The InChIKey is DEEJNLBUBVXKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43BO5Si/c1-17(2)32(18(3)4,19(5)6)29-22-15-20(12-13-23(27)28-11)14-21(16-22)26-30-24(7,8)25(9,10)31-26/h14-19H,12-13H2,1-11H3.

What are the key properties of methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate?

methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate has a molecular weight of 462.51 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate is sourced from PubChem (CID 175753270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).