benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate

C38H43NO5SeSi — CID 10556664

About benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate

benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate (PubChem CID 10556664) has the molecular formula C38H43NO5SeSi and a molecular weight of 700.81 g/mol. Its IUPAC name is benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate
• PubChem CID: 10556664
• Molecular Formula: C38H43NO5SeSi
• Molecular Weight: 700.81 g/mol
• Exact Mass: 701.21
• IUPAC Name: benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate
• SMILES: C=C[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OCc2ccccc2)C(C[Se](=O)c2ccccc2)O1
• InChI: InChI=1S/C38H43NO5SeSi/c1-5-32-26-31(28-43-46(38(2,3)4,34-22-14-8-15-23-34)35-24-16-9-17-25-35)39(37(40)42-27-30-18-10-6-11-19-30)36(44-32)29-45(41)33-20-12-7-13-21-33/h5-25,31-32,36H,1,26-29H2,2-4H3/t31-,32+,36?,45?/m0/s1
• InChIKey: QHFRBAUMAXYNNE-WJZFINNBSA-N
• XLogP: 6.20
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.81
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate?

The IUPAC name of benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate (CID 10556664) is benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate.

What is the SMILES notation for benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate?

The canonical SMILES for benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate is C=C[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OCc2ccccc2)C(C[Se](=O)c2ccccc2)O1.

What is the InChIKey of benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate?

The InChIKey is QHFRBAUMAXYNNE-WJZFINNBSA-N. The full InChI is InChI=1S/C38H43NO5SeSi/c1-5-32-26-31(28-43-46(38(2,3)4,34-22-14-8-15-23-34)35-24-16-9-17-25-35)39(37(40)42-27-30-18-10-6-11-19-30)36(44-32)29-45(41)33-20-12-7-13-21-33/h5-25,31-32,36H,1,26-29H2,2-4H3/t31-,32+,36?,45?/m0/s1.

What are the key properties of benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate?

benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate has a molecular weight of 700.81 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2-(phenylseleninylmethyl)-1,3-oxazinane-3-carboxylate is sourced from PubChem (CID 10556664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).