methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate

C34H51NO5Si — CID 11433199

About methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate

methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate (PubChem CID 11433199) has the molecular formula C34H51NO5Si and a molecular weight of 581.87 g/mol. Its IUPAC name is methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate
• PubChem CID: 11433199
• Molecular Formula: C34H51NO5Si
• Molecular Weight: 581.87 g/mol
• Exact Mass: 581.35
• IUPAC Name: methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate
• SMILES: COCOCCC[C@@H]1[C@@H](C)CC[C@H](/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC
• InChI: InChI=1S/C34H51NO5Si/c1-28-23-24-29(35(33(36)38-6)32(28)22-16-25-39-27-37-5)17-10-9-15-26-40-41(34(2,3)4,30-18-11-7-12-19-30)31-20-13-8-14-21-31/h7-8,10-14,17-21,28-29,32H,9,15-16,22-27H2,1-6H3/b17-10+/t28-,29-,32+/m0/s1
• InChIKey: XMADVULFNOTSIW-IRDLRPTNSA-N
• XLogP: 6.54
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.87
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate?

The IUPAC name of methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate (CID 11433199) is methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate.

What is the SMILES notation for methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate?

The canonical SMILES for methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate is COCOCCC[C@@H]1[C@@H](C)CC[C@H](/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC.

What is the InChIKey of methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate?

The InChIKey is XMADVULFNOTSIW-IRDLRPTNSA-N. The full InChI is InChI=1S/C34H51NO5Si/c1-28-23-24-29(35(33(36)38-6)32(28)22-16-25-39-27-37-5)17-10-9-15-26-40-41(34(2,3)4,30-18-11-7-12-19-30)31-20-13-8-14-21-31/h7-8,10-14,17-21,28-29,32H,9,15-16,22-27H2,1-6H3/b17-10+/t28-,29-,32+/m0/s1.

What are the key properties of methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate?

methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 581.87 g/mol, XLogP of 6.54, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11433199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).