tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate

C48H83NO5Si2 — CID 11814770

About tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate (PubChem CID 11814770) has the molecular formula C48H83NO5Si2 and a molecular weight of 810.37 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate
• PubChem CID: 11814770
• Molecular Formula: C48H83NO5Si2
• Molecular Weight: 810.37 g/mol
• Exact Mass: 809.58
• IUPAC Name: tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate
• SMILES: CCCCCCCCCCCCCCC(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H83NO5Si2/c1-14-15-16-17-18-19-20-21-22-23-24-31-36-44(50)45(54-56(48(11,12)13,41-32-27-25-28-33-41)42-34-29-26-30-35-42)43(49-46(51)53-47(8,9)10)37-52-55(38(2)3,39(4)5)40(6)7/h25-30,32-35,38-40,43,45H,14-24,31,36-37H2,1-13H3,(H,49,51)/t43-,45-/m0/s1
• InChIKey: LHJKYSMHUGXIBR-QCDYIZFSSA-N
• XLogP: 12.68
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.37
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate (CID 11814770) is tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate is CCCCCCCCCCCCCCC(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate?

The InChIKey is LHJKYSMHUGXIBR-QCDYIZFSSA-N. The full InChI is InChI=1S/C48H83NO5Si2/c1-14-15-16-17-18-19-20-21-22-23-24-31-36-44(50)45(54-56(48(11,12)13,41-32-27-25-28-33-41)42-34-29-26-30-35-42)43(49-46(51)53-47(8,9)10)37-52-55(38(2)3,39(4)5)40(6)7/h25-30,32-35,38-40,43,45H,14-24,31,36-37H2,1-13H3,(H,49,51)/t43-,45-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate has a molecular weight of 810.37 g/mol, XLogP of 12.68, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate is sourced from PubChem (CID 11814770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).