benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate

C33H39NO5Si — CID 135070432

About benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate

benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate (PubChem CID 135070432) has the molecular formula C33H39NO5Si and a molecular weight of 557.76 g/mol. Its IUPAC name is benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate
• PubChem CID: 135070432
• Molecular Formula: C33H39NO5Si
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.26
• IUPAC Name: benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate
• SMILES: CC(=O)/C=C/CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H39NO5Si/c1-27(36)16-14-15-19-29(34(26-35)32(37)38-24-28-17-8-5-9-18-28)25-39-40(33(2,3)4,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-14,16-18,20-23,26,29H,15,19,24-25H2,1-4H3/b16-14+
• InChIKey: ZKJRRZKYFBANPP-JQIJEIRASA-N
• XLogP: 5.65
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate?

The IUPAC name of benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate (CID 135070432) is benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate.

What is the SMILES notation for benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate?

The canonical SMILES for benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate is CC(=O)/C=C/CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate?

The InChIKey is ZKJRRZKYFBANPP-JQIJEIRASA-N. The full InChI is InChI=1S/C33H39NO5Si/c1-27(36)16-14-15-19-29(34(26-35)32(37)38-24-28-17-8-5-9-18-28)25-39-40(33(2,3)4,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-14,16-18,20-23,26,29H,15,19,24-25H2,1-4H3/b16-14+.

What are the key properties of benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate?

benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate has a molecular weight of 557.76 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxooct-5-en-2-yl]-N-formylcarbamate is sourced from PubChem (CID 135070432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).