[6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane

C36H49N3O5Si — CID 22498114

About [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane

[6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 22498114) has the molecular formula C36H49N3O5Si and a molecular weight of 631.89 g/mol. Its IUPAC name is [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 22498114
• Molecular Formula: C36H49N3O5Si
• Molecular Weight: 631.89 g/mol
• Exact Mass: 631.34
• IUPAC Name: [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OCC1OC(CCCN=[N+]=[N-])C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C36H49N3O5Si/c1-36(2,3)45(4,5)43-27-32-34(41-25-29-18-11-7-12-19-29)35(42-26-30-20-13-8-14-21-30)33(31(44-32)22-15-23-38-39-37)40-24-28-16-9-6-10-17-28/h6-14,16-21,31-35H,15,22-27H2,1-5H3
• InChIKey: VRDFQZMCYZGVEN-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 94.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.89
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane (CID 22498114) is [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCC1OC(CCCN=[N+]=[N-])C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is VRDFQZMCYZGVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O5Si/c1-36(2,3)45(4,5)43-27-32-34(41-25-29-18-11-7-12-19-29)35(42-26-30-20-13-8-14-21-30)33(31(44-32)22-15-23-38-39-37)40-24-28-16-9-6-10-17-28/h6-14,16-21,31-35H,15,22-27H2,1-5H3.

What are the key properties of [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane?

[6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 631.89 g/mol, XLogP of 8.62, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 22498114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).