tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate

C37H53NO5Si — CID 89296254

About tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate

tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate (PubChem CID 89296254) has the molecular formula C37H53NO5Si and a molecular weight of 619.92 g/mol. Its IUPAC name is tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate
• PubChem CID: 89296254
• Molecular Formula: C37H53NO5Si
• Molecular Weight: 619.92 g/mol
• Exact Mass: 619.37
• IUPAC Name: tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate
• SMILES: CO/N=C(\C#CC1CC(CC(C)C)C1)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H53NO5Si/c1-28(2)24-30-25-29(26-30)20-21-33(38-40-9)34(41-27-35(39)43-36(3,4)5)22-23-42-44(37(6,7)8,31-16-12-10-13-17-31)32-18-14-11-15-19-32/h10-19,28-30,34H,22-27H2,1-9H3/b38-33+
• InChIKey: RINKJIFTMIRQND-NNIBMBRCSA-N
• XLogP: 6.76
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.92
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate?

The IUPAC name of tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate (CID 89296254) is tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate.

What is the SMILES notation for tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate?

The canonical SMILES for tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate is CO/N=C(\C#CC1CC(CC(C)C)C1)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate?

The InChIKey is RINKJIFTMIRQND-NNIBMBRCSA-N. The full InChI is InChI=1S/C37H53NO5Si/c1-28(2)24-30-25-29(26-30)20-21-33(38-40-9)34(41-27-35(39)43-36(3,4)5)22-23-42-44(37(6,7)8,31-16-12-10-13-17-31)32-18-14-11-15-19-32/h10-19,28-30,34H,22-27H2,1-9H3/b38-33+.

What are the key properties of tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate?

tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate has a molecular weight of 619.92 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4E)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxyimino-6-[3-(2-methylpropyl)cyclobutyl]hex-5-yn-3-yl]oxyacetate is sourced from PubChem (CID 89296254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).