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

C32H49NO3Si2 — CID 100970003

About (3S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-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]oxymethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 100970003) has the molecular formula C32H49NO3Si2 and a molecular weight of 551.92 g/mol. Its IUPAC name is (3S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-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]oxymethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 100970003
• Molecular Formula: C32H49NO3Si2
• Molecular Weight: 551.92 g/mol
• Exact Mass: 551.33
• IUPAC Name: (3S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1CCC(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12
• InChI: InChI=1S/C32H49NO3Si2/c1-31(2,3)37(7,8)35-23-25-19-22-30(34)33-26(20-21-29(25)33)24-36-38(32(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,25-26,29H,19-24H2,1-8H3/t25-,26+,29+/m1/s1
• InChIKey: CNKQLQADMHRGTA-ALTZYDRJSA-N
• XLogP: 6.35
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.92
LogP ≤ 5	6.35
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]oxymethyl]-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]oxymethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 100970003) is (3S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-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]oxymethyl]-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]oxymethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)(C)[Si](C)(C)OC[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]oxymethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The InChIKey is CNKQLQADMHRGTA-ALTZYDRJSA-N. The full InChI is InChI=1S/C32H49NO3Si2/c1-31(2,3)37(7,8)35-23-25-19-22-30(34)33-26(20-21-29(25)33)24-36-38(32(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,25-26,29H,19-24H2,1-8H3/t25-,26+,29+/m1/s1.

What are the key properties of (3S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-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]oxymethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 551.92 g/mol, XLogP of 6.35, 8 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]oxymethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 100970003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).