(3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C25H32N4O2Si — CID 11059395

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

(3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 11059395) has the molecular formula C25H32N4O2Si and a molecular weight of 448.64 g/mol. Its IUPAC name is (3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 11059395
• Molecular Formula: C25H32N4O2Si
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: (3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• SMILES: CC(C)(C)[Si](OC[C@@H]1CC[C@H]2CC[C@H](N=[N+]=[N-])C(=O)N21)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H32N4O2Si/c1-25(2,3)32(21-10-6-4-7-11-21,22-12-8-5-9-13-22)31-18-20-15-14-19-16-17-23(27-28-26)24(30)29(19)20/h4-13,19-20,23H,14-18H2,1-3H3/t19-,20-,23-/m0/s1
• InChIKey: ICCMDHVDDWUBPM-JTAQYXEDSA-N
• XLogP: 4.40
• TPSA: 78.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	4.40
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,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The IUPAC name of (3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 11059395) is (3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

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

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

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

The InChIKey is ICCMDHVDDWUBPM-JTAQYXEDSA-N. The full InChI is InChI=1S/C25H32N4O2Si/c1-25(2,3)32(21-10-6-4-7-11-21,22-12-8-5-9-13-22)31-18-20-15-14-19-16-17-23(27-28-26)24(30)29(19)20/h4-13,19-20,23H,14-18H2,1-3H3/t19-,20-,23-/m0/s1.

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

(3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 448.64 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 11059395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).