tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate

C36H65NO5Si — CID 23634961

About tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate (PubChem CID 23634961) has the molecular formula C36H65NO5Si and a molecular weight of 620.00 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate
• PubChem CID: 23634961
• Molecular Formula: C36H65NO5Si
• Molecular Weight: 620.00 g/mol
• Exact Mass: 619.46
• IUPAC Name: tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate
• SMILES: CCCCCCCCCCCCCCC(=O)[C@H](OCc1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H65NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)33(40-28-30-25-22-21-23-26-30)31(37-34(39)42-35(2,3)4)29-41-43(8,9)36(5,6)7/h21-23,25-26,31,33H,10-20,24,27-29H2,1-9H3,(H,37,39)/t31-,33+/m0/s1
• InChIKey: RKXLDISTDUFITJ-CQTOTRCISA-N
• XLogP: 10.15
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.00
LogP ≤ 5	10.15
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,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate (CID 23634961) is tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate is CCCCCCCCCCCCCCC(=O)[C@H](OCc1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate?

The InChIKey is RKXLDISTDUFITJ-CQTOTRCISA-N. The full InChI is InChI=1S/C36H65NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)33(40-28-30-25-22-21-23-26-30)31(37-34(39)42-35(2,3)4)29-41-43(8,9)36(5,6)7/h21-23,25-26,31,33H,10-20,24,27-29H2,1-9H3,(H,37,39)/t31-,33+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate?

tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate has a molecular weight of 620.00 g/mol, XLogP of 10.15, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate is sourced from PubChem (CID 23634961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).