3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate

C22H42O5Si — CID 178184687

About 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 178184687) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
• PubChem CID: 178184687
• Molecular Formula: C22H42O5Si
• Molecular Weight: 414.66 g/mol
• Exact Mass: 414.28
• IUPAC Name: 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCCC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC=O)O1
• InChI: InChI=1S/C22H42O5Si/c1-21(2,3)20(24)25-15-11-12-17-16-19(18(26-17)13-9-10-14-23)27-28(7,8)22(4,5)6/h14,17-19H,9-13,15-16H2,1-8H3/t17-,18-,19-/m0/s1
• InChIKey: DYHIXKQUWJNBMC-FHWLQOOXSA-N
• XLogP: 5.27
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 178184687) is 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC=O)O1.

What is the InChIKey of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?

The InChIKey is DYHIXKQUWJNBMC-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-21(2,3)20(24)25-15-11-12-17-16-19(18(26-17)13-9-10-14-23)27-28(7,8)22(4,5)6/h14,17-19H,9-13,15-16H2,1-8H3/t17-,18-,19-/m0/s1.

What are the key properties of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?

3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 414.66 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178184687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).