tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C34H61NO4Si — CID 11621156

IUPACtert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H]([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C34H61NO4Si/c1-9-10-11-12-13-14-15-16-17-18-19-23-26-30(36)31(40(7,8)28-24-21-20-22-25-28)29-27-38-34(5,6)35(29)32(37)39-33(2,3)4/h20-22,24-25,29-31,36H,9-19,23,26-27H2,1-8H3/t29-,30-,31+/m0/s1
InChIKeyOPRMMVNRVLLKPR-RWSKJCERSA-N
MW575.95 g/mol
LogP8.80
Rot. Bonds17

About tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11621156) has the molecular formula C34H61NO4Si and a molecular weight of 575.95 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11621156
Molecular FormulaC34H61NO4Si
Molecular Weight575.95 g/mol
Exact Mass575.44
IUPAC Nametert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H]([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C34H61NO4Si/c1-9-10-11-12-13-14-15-16-17-18-19-23-26-30(36)31(40(7,8)28-24-21-20-22-25-28)29-27-38-34(5,6)35(29)32(37)39-33(2,3)4/h20-22,24-25,29-31,36H,9-19,23,26-27H2,1-8H3/t29-,30-,31+/m0/s1
InChIKeyOPRMMVNRVLLKPR-RWSKJCERSA-N
XLogP8.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.95
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-4-[2-[dimethyl(phenyl)silyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15383274
tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-nonylpyrrolidine-1-carboxylate
CID 375617
tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate
CID 10885794
tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11656951
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-hydroxybut-3-enyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 16215756
tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134866144
tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2R,3S)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134866335
tert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate
CID 135068926
tert-butyl (4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 146169719
tert-Butyl 2-benzyl-3-hydroxy-5-nonyl-1-pyrrolidinecarboxylate
CID 495455
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10742413
tert-butyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11016561

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11621156) is tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCC[C@H](O)[C@@H]([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1.
What is the InChIKey of tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OPRMMVNRVLLKPR-RWSKJCERSA-N. The full InChI is InChI=1S/C34H61NO4Si/c1-9-10-11-12-13-14-15-16-17-18-19-23-26-30(36)31(40(7,8)28-24-21-20-22-25-28)29-27-38-34(5,6)35(29)32(37)39-33(2,3)4/h20-22,24-25,29-31,36H,9-19,23,26-27H2,1-8H3/t29-,30-,31+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 575.95 g/mol, XLogP of 8.80, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11621156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).