S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate

C27H50O2SSi2 — CID 46944407

About S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate

S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate (PubChem CID 46944407) has the molecular formula C27H50O2SSi2 and a molecular weight of 494.93 g/mol. Its IUPAC name is S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate.

Molecular Properties

• Compound Name: S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate
• PubChem CID: 46944407
• Molecular Formula: C27H50O2SSi2
• Molecular Weight: 494.93 g/mol
• Exact Mass: 494.31
• IUPAC Name: S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate
• SMILES: CCC[C@@H](C[C@H](C[C@H](C)CC(=O)SCC)[Si](C)(C)c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H50O2SSi2/c1-11-16-23(29-32(9,10)27(4,5)6)21-25(19-22(3)20-26(28)30-12-2)31(7,8)24-17-14-13-15-18-24/h13-15,17-18,22-23,25H,11-12,16,19-21H2,1-10H3/t22-,23-,25-/m0/s1
• InChIKey: GXADCSPQQPCICJ-LSQMVHIFSA-N
• XLogP: 8.25
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.93
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate?

The IUPAC name of S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate (CID 46944407) is S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate.

What is the SMILES notation for S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate?

The canonical SMILES for S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate is CCC[C@@H](C[C@H](C[C@H](C)CC(=O)SCC)[Si](C)(C)c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate?

The InChIKey is GXADCSPQQPCICJ-LSQMVHIFSA-N. The full InChI is InChI=1S/C27H50O2SSi2/c1-11-16-23(29-32(9,10)27(4,5)6)21-25(19-22(3)20-26(28)30-12-2)31(7,8)24-17-14-13-15-18-24/h13-15,17-18,22-23,25H,11-12,16,19-21H2,1-10H3/t22-,23-,25-/m0/s1.

What are the key properties of S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate?

S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate has a molecular weight of 494.93 g/mol, XLogP of 8.25, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate is sourced from PubChem (CID 46944407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).