1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

C₄₀H₅₃NO₆Si — CID 11636081

About 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 11636081) has the molecular formula C₄₀H₅₃NO₆Si and a molecular weight of 671.95 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 11636081
• Molecular Formula: C₄₀H₅₃NO₆Si
• Molecular Weight: 671.95 g/mol
• Exact Mass: 671.36
• IUPAC Name: 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1C(C(=O)OC/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1COCc1ccccc1
• InChI: InChI=1S/C40H53NO6Si/c1-39(2,3)47-38(43)41-33(31-44-30-32-20-12-9-13-21-32)26-27-36(41)37(42)45-28-18-7-8-19-29-46-48(40(4,5)6,34-22-14-10-15-23-34)35-24-16-11-17-25-35/h7,9-18,20-25,33,36H,8,19,26-31H2,1-6H3/b18-7+/t33-,36?/m0/s1
• InChIKey: SEZWZUUKVFQFQX-YQJSUKNPSA-N
• XLogP: 7.43
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.95
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 11636081) is 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(C(=O)OC/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1COCc1ccccc1.

What is the InChIKey of 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is SEZWZUUKVFQFQX-YQJSUKNPSA-N. The full InChI is InChI=1S/C40H53NO6Si/c1-39(2,3)47-38(43)41-33(31-44-30-32-20-12-9-13-21-32)26-27-36(41)37(42)45-28-18-7-8-19-29-46-48(40(4,5)6,34-22-14-10-15-23-34)35-24-16-11-17-25-35/h7,9-18,20-25,33,36H,8,19,26-31H2,1-6H3/b18-7+/t33-,36?/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 671.95 g/mol, XLogP of 7.43, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl] (5S)-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11636081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11636081 — identifiers, structure, computed properties (public domain)

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