(2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C26H35NO2SeSi — CID 11799555

About (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 11799555) has the molecular formula C26H35NO2SeSi and a molecular weight of 500.62 g/mol. Its IUPAC name is (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

• Compound Name: (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
• PubChem CID: 11799555
• Molecular Formula: C26H35NO2SeSi
• Molecular Weight: 500.62 g/mol
• Exact Mass: 501.16
• IUPAC Name: (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]([Se]c2ccccc2)[C@@H]2C[C@@H](c3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C26H35NO2SeSi/c1-26(2,3)31(4,5)29-20-16-24(30-21-14-10-7-11-15-21)23-17-22(25(28)27(23)18-20)19-12-8-6-9-13-19/h6-15,20,22-24H,16-18H2,1-5H3/t20-,22+,23+,24-/m1/s1
• InChIKey: HSVHNXUVMQSYSG-AYVPJYCDSA-N
• XLogP: 4.98
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The IUPAC name of (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 11799555) is (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

What is the SMILES notation for (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The canonical SMILES for (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]([Se]c2ccccc2)[C@@H]2C[C@@H](c3ccccc3)C(=O)N2C1.

What is the InChIKey of (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The InChIKey is HSVHNXUVMQSYSG-AYVPJYCDSA-N. The full InChI is InChI=1S/C26H35NO2SeSi/c1-26(2,3)31(4,5)29-20-16-24(30-21-14-10-7-11-15-21)23-17-22(25(28)27(23)18-20)19-12-8-6-9-13-19/h6-15,20,22-24H,16-18H2,1-5H3/t20-,22+,23+,24-/m1/s1.

What are the key properties of (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

(2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 500.62 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylselanyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 11799555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).