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

C32H39NO2Si — CID 11813057

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

(3S,8aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 11813057) has the molecular formula C32H39NO2Si and a molecular weight of 497.76 g/mol. Its IUPAC name is (3S,8aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S,8aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 11813057
• Molecular Formula: C32H39NO2Si
• Molecular Weight: 497.76 g/mol
• Exact Mass: 497.28
• IUPAC Name: (3S,8aR)-6-benzyl-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]2CCC(Cc3ccccc3)C(=O)N21)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H39NO2Si/c1-32(2,3)36(29-15-9-5-10-16-29,30-17-11-6-12-18-30)35-24-28-22-21-27-20-19-26(31(34)33(27)28)23-25-13-7-4-8-14-25/h4-18,26-28H,19-24H2,1-3H3/t26?,27-,28+/m1/s1
• InChIKey: BWGCEMDWZFZLSK-OEBVTXOESA-N
• XLogP: 5.58
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.76
LogP ≤ 5	5.58
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 (3S,8aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The IUPAC name of (3S,8aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 11813057) is (3S,8aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

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

The canonical SMILES for (3S,8aR)-6-benzyl-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]2CCC(Cc3ccccc3)C(=O)N21)(c1ccccc1)c1ccccc1.

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

The InChIKey is BWGCEMDWZFZLSK-OEBVTXOESA-N. The full InChI is InChI=1S/C32H39NO2Si/c1-32(2,3)36(29-15-9-5-10-16-29,30-17-11-6-12-18-30)35-24-28-22-21-27-20-19-26(31(34)33(27)28)23-25-13-7-4-8-14-25/h4-18,26-28H,19-24H2,1-3H3/t26?,27-,28+/m1/s1.

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

(3S,8aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 497.76 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 11813057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).