tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate

C35H69NO4Si — CID 134845819

IUPACtert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H69NO4Si/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-31(27-38-41(28(2)3,29(4)5)30(6)7)36(35(11,12)39-32)33(37)40-34(8,9)10/h25-26,28-32H,13-24,27H2,1-12H3/b26-25+/t31-,32+/m0/s1
InChIKeyXIBRMFFDLBPISY-WIBPDLJLSA-N
MW596.03 g/mol
LogP11.18
Rot. Bonds19

About tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 134845819) has the molecular formula C35H69NO4Si and a molecular weight of 596.03 g/mol. Its IUPAC name is tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID134845819
Molecular FormulaC35H69NO4Si
Molecular Weight596.03 g/mol
Exact Mass595.50
IUPAC Nametert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H69NO4Si/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-31(27-38-41(28(2)3,29(4)5)30(6)7)36(35(11,12)39-32)33(37)40-34(8,9)10/h25-26,28-32H,13-24,27H2,1-12H3/b26-25+/t31-,32+/m0/s1
InChIKeyXIBRMFFDLBPISY-WIBPDLJLSA-N
XLogP11.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.03
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate (CID 134845819) is tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is XIBRMFFDLBPISY-WIBPDLJLSA-N. The full InChI is InChI=1S/C35H69NO4Si/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-31(27-38-41(28(2)3,29(4)5)30(6)7)36(35(11,12)39-32)33(37)40-34(8,9)10/h25-26,28-32H,13-24,27H2,1-12H3/b26-25+/t31-,32+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 596.03 g/mol, XLogP of 11.18, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134845819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).