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

C31H47NO3Si2 — CID 10650066

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

(3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10650066) has the molecular formula C31H47NO3Si2 and a molecular weight of 537.89 g/mol. Its IUPAC name is (3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 10650066
• Molecular Formula: C31H47NO3Si2
• Molecular Weight: 537.89 g/mol
• Exact Mass: 537.31
• IUPAC Name: (3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12
• InChI: InChI=1S/C31H47NO3Si2/c1-30(2,3)36(7,8)35-28-21-22-29(33)32-24(19-20-27(28)32)23-34-37(31(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,24,27-28H,19-23H2,1-8H3/t24-,27-,28-/m0/s1
• InChIKey: CEQSXKCGMWRQGQ-WIRXVTQYSA-N
• XLogP: 6.11
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.89
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10650066) is (3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

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

The canonical SMILES for (3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12.

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

The InChIKey is CEQSXKCGMWRQGQ-WIRXVTQYSA-N. The full InChI is InChI=1S/C31H47NO3Si2/c1-30(2,3)36(7,8)35-28-21-22-29(33)32-24(19-20-27(28)32)23-34-37(31(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,24,27-28H,19-23H2,1-8H3/t24-,27-,28-/m0/s1.

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

(3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 537.89 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10650066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).