(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide

C54H89NO4Si — CID 12043091

About (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide (PubChem CID 12043091) has the molecular formula C54H89NO4Si and a molecular weight of 844.39 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide.

Molecular Properties

• Compound Name: (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide
• PubChem CID: 12043091
• Molecular Formula: C54H89NO4Si
• Molecular Weight: 844.39 g/mol
• Exact Mass: 843.66
• IUPAC Name: (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@@H]1COC(C)(C)O[C@H]1/C=C/CC/C=C(\C)CCCCCCCCC
• InChI: InChI=1S/C54H89NO4Si/c1-9-11-13-15-17-18-19-20-21-23-25-35-44-51(59-60(53(4,5)6,47-39-31-27-32-40-47)48-41-33-28-34-42-48)52(56)55-49-45-57-54(7,8)58-50(49)43-36-26-30-38-46(3)37-29-24-22-16-14-12-10-2/h27-28,31-34,36,38-43,49-51H,9-26,29-30,35,37,44-45H2,1-8H3,(H,55,56)/b43-36+,46-38+/t49-,50+,51+/m1/s1
• InChIKey: KUDHEMLAAICEQH-NMONWZLGSA-N
• XLogP: 14.08
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.39
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	1
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 (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide?

The IUPAC name of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide (CID 12043091) is (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide.

What is the SMILES notation for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide?

The canonical SMILES for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide is CCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@@H]1COC(C)(C)O[C@H]1/C=C/CC/C=C(\C)CCCCCCCCC.

What is the InChIKey of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide?

The InChIKey is KUDHEMLAAICEQH-NMONWZLGSA-N. The full InChI is InChI=1S/C54H89NO4Si/c1-9-11-13-15-17-18-19-20-21-23-25-35-44-51(59-60(53(4,5)6,47-39-31-27-32-40-47)48-41-33-28-34-42-48)52(56)55-49-45-57-54(7,8)58-50(49)43-36-26-30-38-46(3)37-29-24-22-16-14-12-10-2/h27-28,31-34,36,38-43,49-51H,9-26,29-30,35,37,44-45H2,1-8H3,(H,55,56)/b43-36+,46-38+/t49-,50+,51+/m1/s1.

What are the key properties of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide?

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide has a molecular weight of 844.39 g/mol, XLogP of 14.08, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide is sourced from PubChem (CID 12043091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).