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

C48H85NO5Si2 — CID 102371631

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

tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate (PubChem CID 102371631) has the molecular formula C48H85NO5Si2 and a molecular weight of 812.38 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate
• PubChem CID: 102371631
• Molecular Formula: C48H85NO5Si2
• Molecular Weight: 812.38 g/mol
• Exact Mass: 811.60
• IUPAC Name: tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate
• SMILES: CCCCCCCCCCCCCC[C@H](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/C48H85NO5Si2/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/h25-30,32-35,38-40,43-45,50H,14-24,31,36-37H2,1-13H3,(H,49,51)/t43-,44-,45-/m0/s1
• InChIKey: PEMWRISKYAHSKK-OFEBPFRVSA-N
• XLogP: 12.47
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.38
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	2
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,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate (CID 102371631) is tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](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,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate?

The InChIKey is PEMWRISKYAHSKK-OFEBPFRVSA-N. The full InChI is InChI=1S/C48H85NO5Si2/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/h25-30,32-35,38-40,43-45,50H,14-24,31,36-37H2,1-13H3,(H,49,51)/t43-,44-,45-/m0/s1.

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

tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate has a molecular weight of 812.38 g/mol, XLogP of 12.47, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate is sourced from PubChem (CID 102371631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).