tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate

C41H55NO4Si — CID 101394724

About tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate

tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate (PubChem CID 101394724) has the molecular formula C41H55NO4Si and a molecular weight of 653.98 g/mol. Its IUPAC name is tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate
• PubChem CID: 101394724
• Molecular Formula: C41H55NO4Si
• Molecular Weight: 653.98 g/mol
• Exact Mass: 653.39
• IUPAC Name: tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@]12C=CCC[C@H]2CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C41H55NO4Si/c1-39(2,3)46-38(43)42-35(32-44-31-33-19-10-7-11-20-33)27-29-41(42)28-17-16-21-34(41)22-18-30-45-47(40(4,5)6,36-23-12-8-13-24-36)37-25-14-9-15-26-37/h7-15,17,19-20,23-26,28,34-35H,16,18,21-22,27,29-32H2,1-6H3/t34-,35-,41-/m0/s1
• InChIKey: RFEQPWQACSBZCG-FRHGLMEDSA-N
• XLogP: 8.66
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.98
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate (CID 101394724) is tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@]12C=CCC[C@H]2CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate?

The InChIKey is RFEQPWQACSBZCG-FRHGLMEDSA-N. The full InChI is InChI=1S/C41H55NO4Si/c1-39(2,3)46-38(43)42-35(32-44-31-33-19-10-7-11-20-33)27-29-41(42)28-17-16-21-34(41)22-18-30-45-47(40(4,5)6,36-23-12-8-13-24-36)37-25-14-9-15-26-37/h7-15,17,19-20,23-26,28,34-35H,16,18,21-22,27,29-32H2,1-6H3/t34-,35-,41-/m0/s1.

What are the key properties of tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate?

tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate has a molecular weight of 653.98 g/mol, XLogP of 8.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate is sourced from PubChem (CID 101394724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).