tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate

C30H57NO5Si — CID 11656754

IUPACtert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1NC(=O)OC1C(=O)OC(C)(C)C
InChIInChI=1S/C30H57NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(36-37(8,9)30(5,6)7)25-26(34-28(33)31-25)27(32)35-29(2,3)4/h22-26H,10-21H2,1-9H3,(H,31,33)/b23-22+/t24-,25-,26?/m1/s1
InChIKeyQWYMXPIWSOMHRS-ZYRXKMMTSA-N
MW539.87 g/mol
LogP8.45
Rot. Bonds17

About tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate

tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate (PubChem CID 11656754) has the molecular formula C30H57NO5Si and a molecular weight of 539.87 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate
PubChem CID11656754
Molecular FormulaC30H57NO5Si
Molecular Weight539.87 g/mol
Exact Mass539.40
IUPAC Nametert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1NC(=O)OC1C(=O)OC(C)(C)C
InChIInChI=1S/C30H57NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(36-37(8,9)30(5,6)7)25-26(34-28(33)31-25)27(32)35-29(2,3)4/h22-26H,10-21H2,1-9H3,(H,31,33)/b23-22+/t24-,25-,26?/m1/s1
InChIKeyQWYMXPIWSOMHRS-ZYRXKMMTSA-N
XLogP8.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.87
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate (CID 11656754) is tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1NC(=O)OC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The InChIKey is QWYMXPIWSOMHRS-ZYRXKMMTSA-N. The full InChI is InChI=1S/C30H57NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(36-37(8,9)30(5,6)7)25-26(34-28(33)31-25)27(32)35-29(2,3)4/h22-26H,10-21H2,1-9H3,(H,31,33)/b23-22+/t24-,25-,26?/m1/s1.
What are the key properties of tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate has a molecular weight of 539.87 g/mol, XLogP of 8.45, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2-oxo-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 11656754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).