(4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one

C26H51NO3Si — CID 11751390

IUPAC(4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(=O)N[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H51NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(27-25(28)30-24)21-22-29-31(5,6)26(2,3)4/h19-20,23-24H,7-18,21-22H2,1-6H3,(H,27,28)/b20-19+/t23-,24+/m0/s1
InChIKeyNJZISKWKADMWFO-BNXIKIFBSA-N
MW453.78 g/mol
LogP8.13
Rot. Bonds17

About (4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one

(4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one (PubChem CID 11751390) has the molecular formula C26H51NO3Si and a molecular weight of 453.78 g/mol. Its IUPAC name is (4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one
PubChem CID11751390
Molecular FormulaC26H51NO3Si
Molecular Weight453.78 g/mol
Exact Mass453.36
IUPAC Name(4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(=O)N[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H51NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(27-25(28)30-24)21-22-29-31(5,6)26(2,3)4/h19-20,23-24H,7-18,21-22H2,1-6H3,(H,27,28)/b20-19+/t23-,24+/m0/s1
InChIKeyNJZISKWKADMWFO-BNXIKIFBSA-N
XLogP8.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.78
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one (CID 11751390) is (4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@H]1OC(=O)N[C@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one?
The InChIKey is NJZISKWKADMWFO-BNXIKIFBSA-N. The full InChI is InChI=1S/C26H51NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(27-25(28)30-24)21-22-29-31(5,6)26(2,3)4/h19-20,23-24H,7-18,21-22H2,1-6H3,(H,27,28)/b20-19+/t23-,24+/m0/s1.
What are the key properties of (4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one?
(4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one has a molecular weight of 453.78 g/mol, XLogP of 8.13, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11751390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).