(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one

C26H39NO4Si — CID 146161737

About (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one (PubChem CID 146161737) has the molecular formula C26H39NO4Si and a molecular weight of 457.69 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one
• PubChem CID: 146161737
• Molecular Formula: C26H39NO4Si
• Molecular Weight: 457.69 g/mol
• Exact Mass: 457.26
• IUPAC Name: (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one
• SMILES: C=CCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C26H39NO4Si/c1-8-10-12-17-23(31-32(6,7)26(3,4)5)22(9-2)24(28)27-21(19-30-25(27)29)18-20-15-13-11-14-16-20/h8-9,11,13-16,21-23H,1-2,10,12,17-19H2,3-7H3/t21-,22-,23+/m0/s1
• InChIKey: JGKLQZVOGQUTAB-RJGXRXQPSA-N
• XLogP: 6.13
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.69
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one (CID 146161737) is (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one is C=CCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.

What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one?

The InChIKey is JGKLQZVOGQUTAB-RJGXRXQPSA-N. The full InChI is InChI=1S/C26H39NO4Si/c1-8-10-12-17-23(31-32(6,7)26(3,4)5)22(9-2)24(28)27-21(19-30-25(27)29)18-20-15-13-11-14-16-20/h8-9,11,13-16,21-23H,1-2,10,12,17-19H2,3-7H3/t21-,22-,23+/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 457.69 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 146161737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).