S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate

C29H42O3SSi — CID 24828227

IUPACS-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate
SMILESCCC[C@@H](C[C@H](C/C=C/C(=O)SCC)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H42O3SSi/c1-7-16-25(23-24(31-6)17-15-22-28(30)33-8-2)32-34(29(3,4)5,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-15,18-22,24-25H,7-8,16-17,23H2,1-6H3/b22-15+/t24-,25-/m0/s1
InChIKeyBMWHJLAVSKLFLS-JEDGLQCNSA-N
MW498.81 g/mol
LogP6.36
Rot. Bonds13

About S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate

S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate (PubChem CID 24828227) has the molecular formula C29H42O3SSi and a molecular weight of 498.81 g/mol. Its IUPAC name is S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate
PubChem CID24828227
Molecular FormulaC29H42O3SSi
Molecular Weight498.81 g/mol
Exact Mass498.26
IUPAC NameS-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate
SMILESCCC[C@@H](C[C@H](C/C=C/C(=O)SCC)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H42O3SSi/c1-7-16-25(23-24(31-6)17-15-22-28(30)33-8-2)32-34(29(3,4)5,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-15,18-22,24-25H,7-8,16-17,23H2,1-6H3/b22-15+/t24-,25-/m0/s1
InChIKeyBMWHJLAVSKLFLS-JEDGLQCNSA-N
XLogP6.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate?
The IUPAC name of S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate (CID 24828227) is S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate.
What is the SMILES notation for S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate?
The canonical SMILES for S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate is CCC[C@@H](C[C@H](C/C=C/C(=O)SCC)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate?
The InChIKey is BMWHJLAVSKLFLS-JEDGLQCNSA-N. The full InChI is InChI=1S/C29H42O3SSi/c1-7-16-25(23-24(31-6)17-15-22-28(30)33-8-2)32-34(29(3,4)5,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-15,18-22,24-25H,7-8,16-17,23H2,1-6H3/b22-15+/t24-,25-/m0/s1.
What are the key properties of S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate?
S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate has a molecular weight of 498.81 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate is sourced from PubChem (CID 24828227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).