methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate

C34H51NO4Si — CID 134852994

About methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate

methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate (PubChem CID 134852994) has the molecular formula C34H51NO4Si and a molecular weight of 565.87 g/mol. Its IUPAC name is methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate.

Molecular Properties

• Compound Name: methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate
• PubChem CID: 134852994
• Molecular Formula: C34H51NO4Si
• Molecular Weight: 565.87 g/mol
• Exact Mass: 565.36
• IUPAC Name: methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate
• SMILES: CCCCC1CCC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2(C(=O)OC)CCC(CO)N12
• InChI: InChI=1S/C34H51NO4Si/c1-6-7-16-28-22-21-27(34(32(37)38-5)24-23-29(26-36)35(28)34)15-14-25-39-40(33(2,3)4,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,27-29,36H,6-7,14-16,21-26H2,1-5H3
• InChIKey: FXSQLSGDFGOYQU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.87
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate?

The IUPAC name of methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate (CID 134852994) is methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate.

What is the SMILES notation for methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate?

The canonical SMILES for methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate is CCCCC1CCC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2(C(=O)OC)CCC(CO)N12.

What is the InChIKey of methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate?

The InChIKey is FXSQLSGDFGOYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO4Si/c1-6-7-16-28-22-21-27(34(32(37)38-5)24-23-29(26-36)35(28)34)15-14-25-39-40(33(2,3)4,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,27-29,36H,6-7,14-16,21-26H2,1-5H3.

What are the key properties of methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate?

methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate has a molecular weight of 565.87 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate is sourced from PubChem (CID 134852994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).