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

C31H33NO6SSi — CID 23624449

IUPAC[(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCCC(=O)[Si](C)(c2ccccc2)c2ccccc2)C(Sc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C31H33NO6SSi/c1-22(33)37-28-29(38-23(2)34)31(39-24-14-7-4-8-15-24)32(30(28)36)21-13-20-27(35)40(3,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19,28-29,31H,13,20-21H2,1-3H3/t28-,29-,31?/m1/s1
InChIKeyIHXJLDKJOFEHKK-FYZJSYNQSA-N
MW575.76 g/mol
LogP3.59
Rot. Bonds11

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

[(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate (PubChem CID 23624449) has the molecular formula C31H33NO6SSi and a molecular weight of 575.76 g/mol. Its IUPAC name is [(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
PubChem CID23624449
Molecular FormulaC31H33NO6SSi
Molecular Weight575.76 g/mol
Exact Mass575.18
IUPAC Name[(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCCC(=O)[Si](C)(c2ccccc2)c2ccccc2)C(Sc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C31H33NO6SSi/c1-22(33)37-28-29(38-23(2)34)31(39-24-14-7-4-8-15-24)32(30(28)36)21-13-20-27(35)40(3,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19,28-29,31H,13,20-21H2,1-3H3/t28-,29-,31?/m1/s1
InChIKeyIHXJLDKJOFEHKK-FYZJSYNQSA-N
XLogP3.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.76
LogP ≤ 53.59
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
[(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-[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
[(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
CID 102325262

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate (CID 23624449) is [(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(CCCC(=O)[Si](C)(c2ccccc2)c2ccccc2)C(Sc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The InChIKey is IHXJLDKJOFEHKK-FYZJSYNQSA-N. The full InChI is InChI=1S/C31H33NO6SSi/c1-22(33)37-28-29(38-23(2)34)31(39-24-14-7-4-8-15-24)32(30(28)36)21-13-20-27(35)40(3,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19,28-29,31H,13,20-21H2,1-3H3/t28-,29-,31?/m1/s1.
What are the key properties of [(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
[(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate has a molecular weight of 575.76 g/mol, XLogP of 3.59, 11 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-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 23624449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).