methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate

C21H41BO5Si — CID 168934245

About methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate

methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate (PubChem CID 168934245) has the molecular formula C21H41BO5Si and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate.

Molecular Properties

• Compound Name: methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate
• PubChem CID: 168934245
• Molecular Formula: C21H41BO5Si
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.28
• IUPAC Name: methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate
• SMILES: COC(=O)CCCC[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H41BO5Si/c1-19(2,3)28(9,10)25-17(13-11-12-14-18(23)24-8)15-16-22-26-20(4,5)21(6,7)27-22/h15-17H,11-14H2,1-10H3/b16-15+/t17-/m0/s1
• InChIKey: NDRSJBMBAWZCBW-IWLLYFRBSA-N
• XLogP: 5.30
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate?

The IUPAC name of methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate (CID 168934245) is methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate.

What is the SMILES notation for methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate?

The canonical SMILES for methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate is COC(=O)CCCC[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate?

The InChIKey is NDRSJBMBAWZCBW-IWLLYFRBSA-N. The full InChI is InChI=1S/C21H41BO5Si/c1-19(2,3)28(9,10)25-17(13-11-12-14-18(23)24-8)15-16-22-26-20(4,5)21(6,7)27-22/h15-17H,11-14H2,1-10H3/b16-15+/t17-/m0/s1.

What are the key properties of methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate?

methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate has a molecular weight of 412.45 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate is sourced from PubChem (CID 168934245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).