(3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one

C32H38N4O2Si — CID 11734226

About (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one

(3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 11734226) has the molecular formula C32H38N4O2Si and a molecular weight of 538.77 g/mol. Its IUPAC name is (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

• Compound Name: (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one
• PubChem CID: 11734226
• Molecular Formula: C32H38N4O2Si
• Molecular Weight: 538.77 g/mol
• Exact Mass: 538.28
• IUPAC Name: (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one
• SMILES: CC(C)(C)[Si](OC[C@@H]1CC[C@H]2CC[C@](Cc3ccccc3)(N=[N+]=[N-])C(=O)N21)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H38N4O2Si/c1-31(2,3)39(28-15-9-5-10-16-28,29-17-11-6-12-18-29)38-24-27-20-19-26-21-22-32(34-35-33,30(37)36(26)27)23-25-13-7-4-8-14-25/h4-18,26-27H,19-24H2,1-3H3/t26-,27-,32+/m0/s1
• InChIKey: LWDSXXVILCRYSW-KWHBQZNLSA-N
• XLogP: 6.01
• TPSA: 78.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.77
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one?

The IUPAC name of (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 11734226) is (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one.

What is the SMILES notation for (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one?

The canonical SMILES for (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one is CC(C)(C)[Si](OC[C@@H]1CC[C@H]2CC[C@](Cc3ccccc3)(N=[N+]=[N-])C(=O)N21)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one?

The InChIKey is LWDSXXVILCRYSW-KWHBQZNLSA-N. The full InChI is InChI=1S/C32H38N4O2Si/c1-31(2,3)39(28-15-9-5-10-16-28,29-17-11-6-12-18-29)38-24-27-20-19-26-21-22-32(34-35-33,30(37)36(26)27)23-25-13-7-4-8-14-25/h4-18,26-27H,19-24H2,1-3H3/t26-,27-,32+/m0/s1.

What are the key properties of (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one?

(3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 538.77 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 11734226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).