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

C30H46O3SSi — CID 24828357

IUPACS-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate
SMILESCCC[C@@H](C[C@H](C[C@H](C)CC(=O)SCC)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H46O3SSi/c1-8-16-25(23-26(32-7)21-24(3)22-29(31)34-9-2)33-35(30(4,5)6,27-17-12-10-13-18-27)28-19-14-11-15-20-28/h10-15,17-20,24-26H,8-9,16,21-23H2,1-7H3/t24-,25-,26-/m0/s1
InChIKeyUNJQGCCEXBZNBJ-GSDHBNRESA-N
MW514.85 g/mol
LogP6.83
Rot. Bonds14

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

S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate (PubChem CID 24828357) has the molecular formula C30H46O3SSi and a molecular weight of 514.85 g/mol. Its IUPAC name is S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate.

Molecular Properties

Compound NameS-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate
PubChem CID24828357
Molecular FormulaC30H46O3SSi
Molecular Weight514.85 g/mol
Exact Mass514.29
IUPAC NameS-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate
SMILESCCC[C@@H](C[C@H](C[C@H](C)CC(=O)SCC)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H46O3SSi/c1-8-16-25(23-26(32-7)21-24(3)22-29(31)34-9-2)33-35(30(4,5)6,27-17-12-10-13-18-27)28-19-14-11-15-20-28/h10-15,17-20,24-26H,8-9,16,21-23H2,1-7H3/t24-,25-,26-/m0/s1
InChIKeyUNJQGCCEXBZNBJ-GSDHBNRESA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate?
The IUPAC name of S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate (CID 24828357) is S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate.
What is the SMILES notation for S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate?
The canonical SMILES for S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate is CCC[C@@H](C[C@H](C[C@H](C)CC(=O)SCC)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate?
The InChIKey is UNJQGCCEXBZNBJ-GSDHBNRESA-N. The full InChI is InChI=1S/C30H46O3SSi/c1-8-16-25(23-26(32-7)21-24(3)22-29(31)34-9-2)33-35(30(4,5)6,27-17-12-10-13-18-27)28-19-14-11-15-20-28/h10-15,17-20,24-26H,8-9,16,21-23H2,1-7H3/t24-,25-,26-/m0/s1.
What are the key properties of S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate?
S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate has a molecular weight of 514.85 g/mol, XLogP of 6.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate is sourced from PubChem (CID 24828357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).