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

C33H38N2O5Si — CID 101396083

IUPACethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)C[C@@H](/C=C/COCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=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
InChIKeyKFGDADXZIWRDDS-YIJROUQKSA-N
MW570.76 g/mol
LogP4.90
Rot. Bonds14

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 Nameethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate
PubChem CID101396083
Molecular FormulaC33H38N2O5Si
Molecular Weight570.76 g/mol
Exact Mass570.25
IUPAC Nameethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-diazo-3-oxo-8-phenylmethoxyoct-6-enoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)C[C@@H](/C=C/COCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=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
InChIKeyKFGDADXZIWRDDS-YIJROUQKSA-N
XLogP4.90
TPSA98.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.76
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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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).