S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate

C27H36O4SSi — CID 134886760

IUPACS-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate
SMILESCCSC(=O)C[C@@H]1CC(=O)C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C27H36O4SSi/c1-5-32-26(29)20-23-19-21(28)18-22(31-23)16-17-30-33(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,22-23H,5,16-20H2,1-4H3/t22-,23+/m1/s1
InChIKeyZLYQTONASBLXCK-PKTZIBPZSA-N
MW484.73 g/mol
LogP4.74
Rot. Bonds9

About S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate

S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate (PubChem CID 134886760) has the molecular formula C27H36O4SSi and a molecular weight of 484.73 g/mol. Its IUPAC name is S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate
PubChem CID134886760
Molecular FormulaC27H36O4SSi
Molecular Weight484.73 g/mol
Exact Mass484.21
IUPAC NameS-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate
SMILESCCSC(=O)C[C@@H]1CC(=O)C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C27H36O4SSi/c1-5-32-26(29)20-23-19-21(28)18-22(31-23)16-17-30-33(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,22-23H,5,16-20H2,1-4H3/t22-,23+/m1/s1
InChIKeyZLYQTONASBLXCK-PKTZIBPZSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.73
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate 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 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate?
The IUPAC name of S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate (CID 134886760) is S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate?
The canonical SMILES for S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate is CCSC(=O)C[C@@H]1CC(=O)C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate?
The InChIKey is ZLYQTONASBLXCK-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H36O4SSi/c1-5-32-26(29)20-23-19-21(28)18-22(31-23)16-17-30-33(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,22-23H,5,16-20H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate?
S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate has a molecular weight of 484.73 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[(2S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxooxan-2-yl]ethanethioate is sourced from PubChem (CID 134886760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).