[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate

C30H44O4SSi — CID 58400148

About [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate

[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 58400148) has the molecular formula C30H44O4SSi and a molecular weight of 528.83 g/mol. Its IUPAC name is [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 58400148
• Molecular Formula: C30H44O4SSi
• Molecular Weight: 528.83 g/mol
• Exact Mass: 528.27
• IUPAC Name: [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H](C)C1OC(=O)C(C)(C)C
• InChI: InChI=1S/C30H44O4SSi/c1-21-22(2)26(34-28(31)29(3,4)5)27(35-9)33-25(21)20-32-36(30(6,7)8,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,21-22,25-27H,20H2,1-9H3/t21-,22+,25?,26?,27+/m1/s1
• InChIKey: SERJETHXTTURFN-LXHUCHLSSA-N
• XLogP: 5.88
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.83
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate (CID 58400148) is [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate is CS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H](C)C1OC(=O)C(C)(C)C.

What is the InChIKey of [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is SERJETHXTTURFN-LXHUCHLSSA-N. The full InChI is InChI=1S/C30H44O4SSi/c1-21-22(2)26(34-28(31)29(3,4)5)27(35-9)33-25(21)20-32-36(30(6,7)8,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,21-22,25-27H,20H2,1-9H3/t21-,22+,25?,26?,27+/m1/s1.

What are the key properties of [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate?

[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 528.83 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-2-methylsulfanyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58400148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).