tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate

C26H49NO4 — CID 123562798

IUPACtert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC=C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO
InChIInChI=1S/C26H49NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-22(21-28)27(26(5,6)30-23)24(29)31-25(2,3)4/h19-20,22-23,28H,7-18,21H2,1-6H3/t22-,23+/m0/s1
InChIKeyCTHUQQFNFRTUSM-XZOQPEGZSA-N
MW439.68 g/mol
LogP6.98
Rot. Bonds14

About tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate (PubChem CID 123562798) has the molecular formula C26H49NO4 and a molecular weight of 439.68 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate
PubChem CID123562798
Molecular FormulaC26H49NO4
Molecular Weight439.68 g/mol
Exact Mass439.37
IUPAC Nametert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC=C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO
InChIInChI=1S/C26H49NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-22(21-28)27(26(5,6)30-23)24(29)31-25(2,3)4/h19-20,22-23,28H,7-18,21H2,1-6H3/t22-,23+/m0/s1
InChIKeyCTHUQQFNFRTUSM-XZOQPEGZSA-N
XLogP6.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate (CID 123562798) is tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCC=C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO.
What is the InChIKey of tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CTHUQQFNFRTUSM-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H49NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-22(21-28)27(26(5,6)30-23)24(29)31-25(2,3)4/h19-20,22-23,28H,7-18,21H2,1-6H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 439.68 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-pentadec-1-enyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 123562798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).