methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate

C33H49NO5Si — CID 11398949

About methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate

methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate (PubChem CID 11398949) has the molecular formula C33H49NO5Si and a molecular weight of 567.84 g/mol. Its IUPAC name is methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate
• PubChem CID: 11398949
• Molecular Formula: C33H49NO5Si
• Molecular Weight: 567.84 g/mol
• Exact Mass: 567.34
• IUPAC Name: methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate
• SMILES: COCOCCC[C@@H]1[C@@H](C)CC[C@H](/C=C/CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC
• InChI: InChI=1S/C33H49NO5Si/c1-27-22-23-28(34(32(35)37-6)31(27)21-15-24-38-26-36-5)16-13-14-25-39-40(33(2,3)4,29-17-9-7-10-18-29)30-19-11-8-12-20-30/h7-13,16-20,27-28,31H,14-15,21-26H2,1-6H3/b16-13+/t27-,28-,31+/m0/s1
• InChIKey: ALSQQKIONFVQRS-YNJLQZRSSA-N
• XLogP: 6.15
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.84
LogP ≤ 5	6.15
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)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate?

The IUPAC name of methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate (CID 11398949) is methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate.

What is the SMILES notation for methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate?

The canonical SMILES for methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate is COCOCCC[C@@H]1[C@@H](C)CC[C@H](/C=C/CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC.

What is the InChIKey of methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate?

The InChIKey is ALSQQKIONFVQRS-YNJLQZRSSA-N. The full InChI is InChI=1S/C33H49NO5Si/c1-27-22-23-28(34(32(35)37-6)31(27)21-15-24-38-26-36-5)16-13-14-25-39-40(33(2,3)4,29-17-9-7-10-18-29)30-19-11-8-12-20-30/h7-13,16-20,27-28,31H,14-15,21-26H2,1-6H3/b16-13+/t27-,28-,31+/m0/s1.

What are the key properties of methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate?

methyl (2R,3S,6R)-6-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 567.84 g/mol, XLogP of 6.15, 13 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)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11398949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).