[(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate

C26H31NO6SSi — CID 102325262

IUPAC[(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCCC(=O)[Si](C)(C)c2ccccc2)C(Sc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C26H31NO6SSi/c1-18(28)32-23-24(33-19(2)29)26(34-20-12-7-5-8-13-20)27(25(23)31)17-11-16-22(30)35(3,4)21-14-9-6-10-15-21/h5-10,12-15,23-24,26H,11,16-17H2,1-4H3/t23-,24-,26?/m1/s1
InChIKeyRTFWOARNWOIDLH-LBHOTPKDSA-N
MW513.69 g/mol
LogP3.31
Rot. Bonds10

About [(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate

[(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate (PubChem CID 102325262) has the molecular formula C26H31NO6SSi and a molecular weight of 513.69 g/mol. Its IUPAC name is [(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
PubChem CID102325262
Molecular FormulaC26H31NO6SSi
Molecular Weight513.69 g/mol
Exact Mass513.16
IUPAC Name[(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCCC(=O)[Si](C)(C)c2ccccc2)C(Sc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C26H31NO6SSi/c1-18(28)32-23-24(33-19(2)29)26(34-20-12-7-5-8-13-20)27(25(23)31)17-11-16-22(30)35(3,4)21-14-9-6-10-15-21/h5-10,12-15,23-24,26H,11,16-17H2,1-4H3/t23-,24-,26?/m1/s1
InChIKeyRTFWOARNWOIDLH-LBHOTPKDSA-N
XLogP3.31
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate
CID 14238949
[(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
CID 134918503
[(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate
CID 23624448
[(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
CID 23624449
[(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate
CID 101345374
[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate
CID 102325260
[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
CID 102325261

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate (CID 102325262) is [(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(CCCC(=O)[Si](C)(C)c2ccccc2)C(Sc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The InChIKey is RTFWOARNWOIDLH-LBHOTPKDSA-N. The full InChI is InChI=1S/C26H31NO6SSi/c1-18(28)32-23-24(33-19(2)29)26(34-20-12-7-5-8-13-20)27(25(23)31)17-11-16-22(30)35(3,4)21-14-9-6-10-15-21/h5-10,12-15,23-24,26H,11,16-17H2,1-4H3/t23-,24-,26?/m1/s1.
What are the key properties of [(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
[(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate has a molecular weight of 513.69 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 102325262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).