ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate

C33H38N2O5Si — CID 101396083

About ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate

ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate (PubChem CID 101396083) has the molecular formula C33H38N2O5Si and a molecular weight of 570.76 g/mol. Its IUPAC name is ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate.

Molecular Properties

• Compound Name: ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate
• PubChem CID: 101396083
• Molecular Formula: C33H38N2O5Si
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.25
• IUPAC Name: ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate
• SMILES: CCOC(=O)C(=[N+]=[N-])C(=O)C[C@@H](/C=C/COCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C33H38N2O5Si/c1-5-39-32(37)31(35-34)30(36)24-27(18-15-23-38-25-26-16-9-6-10-17-26)40-41(33(2,3)4,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-22,27H,5,23-25H2,1-4H3/b18-15+/t27-/m1/s1
• InChIKey: KFGDADXZIWRDDS-YIJROUQKSA-N
• XLogP: 4.90
• TPSA: 98.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate?

The IUPAC name of ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate (CID 101396083) is ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate.

What is the SMILES notation for ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate?

The canonical SMILES for ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate is CCOC(=O)C(=[N+]=[N-])C(=O)C[C@@H](/C=C/COCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate?

The InChIKey is KFGDADXZIWRDDS-YIJROUQKSA-N. The full InChI is InChI=1S/C33H38N2O5Si/c1-5-39-32(37)31(35-34)30(36)24-27(18-15-23-38-25-26-16-9-6-10-17-26)40-41(33(2,3)4,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-22,27H,5,23-25H2,1-4H3/b18-15+/t27-/m1/s1.

What are the key properties of ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate?

ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate has a molecular weight of 570.76 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate is sourced from PubChem (CID 101396083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).