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

C28H38O3SSi — CID 11655982

IUPACS-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate
SMILESC=C1C[C@H](CC(=O)SCC)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C28H38O3SSi/c1-6-32-27(29)21-24-20-22(2)19-23(31-24)17-18-30-33(28(3,4)5,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,23-24H,2,6,17-21H2,1,3-5H3/t23-,24+/m0/s1
InChIKeyGQURLVHDPLDZOQ-BJKOFHAPSA-N
MW482.76 g/mol
LogP5.73
Rot. Bonds9

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

S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate (PubChem CID 11655982) has the molecular formula C28H38O3SSi and a molecular weight of 482.76 g/mol. Its IUPAC name is S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate
PubChem CID11655982
Molecular FormulaC28H38O3SSi
Molecular Weight482.76 g/mol
Exact Mass482.23
IUPAC NameS-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate
SMILESC=C1C[C@H](CC(=O)SCC)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C28H38O3SSi/c1-6-32-27(29)21-24-20-22(2)19-23(31-24)17-18-30-33(28(3,4)5,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,23-24H,2,6,17-21H2,1,3-5H3/t23-,24+/m0/s1
InChIKeyGQURLVHDPLDZOQ-BJKOFHAPSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate?
The IUPAC name of S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate (CID 11655982) is S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate?
The canonical SMILES for S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate is C=C1C[C@H](CC(=O)SCC)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate?
The InChIKey is GQURLVHDPLDZOQ-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H38O3SSi/c1-6-32-27(29)21-24-20-22(2)19-23(31-24)17-18-30-33(28(3,4)5,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,23-24H,2,6,17-21H2,1,3-5H3/t23-,24+/m0/s1.
What are the key properties of S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate?
S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate has a molecular weight of 482.76 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate is sourced from PubChem (CID 11655982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).