(E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide

C53H77NO4Si2 — CID 135032987

About (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide

(E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide (PubChem CID 135032987) has the molecular formula C53H77NO4Si2 and a molecular weight of 848.37 g/mol. Its IUPAC name is (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide.

Molecular Properties

• Compound Name: (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide
• PubChem CID: 135032987
• Molecular Formula: C53H77NO4Si2
• Molecular Weight: 848.37 g/mol
• Exact Mass: 847.54
• IUPAC Name: (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide
• SMILES: CCCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@H](CO)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C53H77NO4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-42-50(58-60(53(5,6)7,48-38-29-23-30-39-48)49-40-31-24-32-41-49)51(56)54-45(43-55)44-57-59(52(2,3)4,46-34-25-21-26-35-46)47-36-27-22-28-37-47/h21-42,45,50,55H,8-20,43-44H2,1-7H3,(H,54,56)/b42-33+/t45-,50-/m1/s1
• InChIKey: AZYCMYBWFVYXKK-NAPFHVBHSA-N
• XLogP: 10.63
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.37
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
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 (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide?

The IUPAC name of (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide (CID 135032987) is (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide.

What is the SMILES notation for (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide?

The canonical SMILES for (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide is CCCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@H](CO)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide?

The InChIKey is AZYCMYBWFVYXKK-NAPFHVBHSA-N. The full InChI is InChI=1S/C53H77NO4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-42-50(58-60(53(5,6)7,48-38-29-23-30-39-48)49-40-31-24-32-41-49)51(56)54-45(43-55)44-57-59(52(2,3)4,46-34-25-21-26-35-46)47-36-27-22-28-37-47/h21-42,45,50,55H,8-20,43-44H2,1-7H3,(H,54,56)/b42-33+/t45-,50-/m1/s1.

What are the key properties of (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide?

(E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide has a molecular weight of 848.37 g/mol, XLogP of 10.63, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]octadec-3-enamide is sourced from PubChem (CID 135032987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).