[(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate

C36H46O5SSi — CID 10865060

About [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate

[(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate (PubChem CID 10865060) has the molecular formula C36H46O5SSi and a molecular weight of 618.91 g/mol. Its IUPAC name is [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate
• PubChem CID: 10865060
• Molecular Formula: C36H46O5SSi
• Molecular Weight: 618.91 g/mol
• Exact Mass: 618.28
• IUPAC Name: [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate
• SMILES: COC1(C(C)(C)CSc2ccccc2)OCC/C(=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C36H46O5SSi/c1-28(37)41-33-29(23-25-39-36(33,38-7)35(5,6)27-42-30-17-11-8-12-18-30)24-26-40-43(34(2,3)4,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,24,33H,23,25-27H2,1-7H3/b29-24+/t33-,36?/m0/s1
• InChIKey: OEEZRDFYDQGKSO-PQIKEMPNSA-N
• XLogP: 7.00
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.91
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate?

The IUPAC name of [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate (CID 10865060) is [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate.

What is the SMILES notation for [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate?

The canonical SMILES for [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate is COC1(C(C)(C)CSc2ccccc2)OCC/C(=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate?

The InChIKey is OEEZRDFYDQGKSO-PQIKEMPNSA-N. The full InChI is InChI=1S/C36H46O5SSi/c1-28(37)41-33-29(23-25-39-36(33,38-7)35(5,6)27-42-30-17-11-8-12-18-30)24-26-40-43(34(2,3)4,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,24,33H,23,25-27H2,1-7H3/b29-24+/t33-,36?/m0/s1.

What are the key properties of [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate?

[(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate has a molecular weight of 618.91 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4E)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)oxan-3-yl] acetate is sourced from PubChem (CID 10865060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).