[(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate

C28H54O6Si — CID 134884325

About [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate

[(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134884325) has the molecular formula C28H54O6Si and a molecular weight of 514.82 g/mol. Its IUPAC name is [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 134884325
• Molecular Formula: C28H54O6Si
• Molecular Weight: 514.82 g/mol
• Exact Mass: 514.37
• IUPAC Name: [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate
• SMILES: CCCC[Si](CCCC)(CCCC)OC[C@H]1O[C@H](OC(C)(C)C)C(=O)C[C@@H]1COC(=O)C(C)(C)C
• InChI: InChI=1S/C28H54O6Si/c1-10-13-16-35(17-14-11-2,18-15-12-3)32-21-24-22(20-31-26(30)27(4,5)6)19-23(29)25(33-24)34-28(7,8)9/h22,24-25H,10-21H2,1-9H3/t22-,24-,25-/m1/s1
• InChIKey: POJCKYFCUJZDQL-QLBJFCOMSA-N
• XLogP: 7.05
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.82
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate (CID 134884325) is [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate is CCCC[Si](CCCC)(CCCC)OC[C@H]1O[C@H](OC(C)(C)C)C(=O)C[C@@H]1COC(=O)C(C)(C)C.

What is the InChIKey of [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is POJCKYFCUJZDQL-QLBJFCOMSA-N. The full InChI is InChI=1S/C28H54O6Si/c1-10-13-16-35(17-14-11-2,18-15-12-3)32-21-24-22(20-31-26(30)27(4,5)6)19-23(29)25(33-24)34-28(7,8)9/h22,24-25H,10-21H2,1-9H3/t22-,24-,25-/m1/s1.

What are the key properties of [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate?

[(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 514.82 g/mol, XLogP of 7.05, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134884325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).