[(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate

C35H42O5SSi — CID 10416185

About [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate

[(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate (PubChem CID 10416185) has the molecular formula C35H42O5SSi and a molecular weight of 602.87 g/mol. Its IUPAC name is [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate.

Molecular Properties

• Compound Name: [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate
• PubChem CID: 10416185
• Molecular Formula: C35H42O5SSi
• Molecular Weight: 602.87 g/mol
• Exact Mass: 602.25
• IUPAC Name: [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate
• SMILES: CCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@H](/C=C/CSc2ccccc2)OC(C)=O)O1
• InChI: InChI=1S/C35H42O5SSi/c1-6-37-33-25-24-32(34(39-33)31(38-27(2)36)23-16-26-41-28-17-10-7-11-18-28)40-42(35(3,4)5,29-19-12-8-13-20-29)30-21-14-9-15-22-30/h7-25,31-34H,6,26H2,1-5H3/b23-16+/t31-,32-,33-,34+/m0/s1
• InChIKey: KDTLRAHNAFGUTF-ASXBILEQSA-N
• XLogP: 6.53
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.87
LogP ≤ 5	6.53
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 [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate?

The IUPAC name of [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate (CID 10416185) is [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate.

What is the SMILES notation for [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate?

The canonical SMILES for [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate is CCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@H](/C=C/CSc2ccccc2)OC(C)=O)O1.

What is the InChIKey of [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate?

The InChIKey is KDTLRAHNAFGUTF-ASXBILEQSA-N. The full InChI is InChI=1S/C35H42O5SSi/c1-6-37-33-25-24-32(34(39-33)31(38-27(2)36)23-16-26-41-28-17-10-7-11-18-28)40-42(35(3,4)5,29-19-12-8-13-20-29)30-21-14-9-15-22-30/h7-25,31-34H,6,26H2,1-5H3/b23-16+/t31-,32-,33-,34+/m0/s1.

What are the key properties of [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate?

[(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate has a molecular weight of 602.87 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate is sourced from PubChem (CID 10416185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).