tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H53NO5 — CID 11027291

About tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11027291) has the molecular formula C28H53NO5 and a molecular weight of 483.73 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11027291
• Molecular Formula: C28H53NO5
• Molecular Weight: 483.73 g/mol
• Exact Mass: 483.39
• IUPAC Name: tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H53NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32-23-31-7)24-22-33-28(5,6)29(24)26(30)34-27(2,3)4/h20-21,24-25H,8-19,22-23H2,1-7H3/b21-20+/t24-,25+/m0/s1
• InChIKey: YWOFLYFQVVBCDQ-LJLZLVTFSA-N
• XLogP: 7.60
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.73
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11027291) is tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCC/C=C/[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is YWOFLYFQVVBCDQ-LJLZLVTFSA-N. The full InChI is InChI=1S/C28H53NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32-23-31-7)24-22-33-28(5,6)29(24)26(30)34-27(2,3)4/h20-21,24-25H,8-19,22-23H2,1-7H3/b21-20+/t24-,25+/m0/s1.

What are the key properties of tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 483.73 g/mol, XLogP of 7.60, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11027291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).