[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate

C23H31NO6S2Si — CID 102325260

IUPAC[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCCC2([Si](C)(C)c3ccccc3)SCCCS2)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H31NO6S2Si/c1-16(25)29-19-20(30-17(2)26)22(28)24(21(19)27)13-8-12-23(31-14-9-15-32-23)33(3,4)18-10-6-5-7-11-18/h5-7,10-11,19-20H,8-9,12-15H2,1-4H3/t19-,20-/m1/s1
InChIKeyBJFJRXMDRVSNPR-WOJBJXKFSA-N
MW509.72 g/mol
LogP2.72
Rot. Bonds8

About [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate

[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate (PubChem CID 102325260) has the molecular formula C23H31NO6S2Si and a molecular weight of 509.72 g/mol. Its IUPAC name is [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate
PubChem CID102325260
Molecular FormulaC23H31NO6S2Si
Molecular Weight509.72 g/mol
Exact Mass509.14
IUPAC Name[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCCC2([Si](C)(C)c3ccccc3)SCCCS2)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H31NO6S2Si/c1-16(25)29-19-20(30-17(2)26)22(28)24(21(19)27)13-8-12-23(31-14-9-15-32-23)33(3,4)18-10-6-5-7-11-18/h5-7,10-11,19-20H,8-9,12-15H2,1-4H3/t19-,20-/m1/s1
InChIKeyBJFJRXMDRVSNPR-WOJBJXKFSA-N
XLogP2.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(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
[(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-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate (CID 102325260) is [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(CCCC2([Si](C)(C)c3ccccc3)SCCCS2)C(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate?
The InChIKey is BJFJRXMDRVSNPR-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H31NO6S2Si/c1-16(25)29-19-20(30-17(2)26)22(28)24(21(19)27)13-8-12-23(31-14-9-15-32-23)33(3,4)18-10-6-5-7-11-18/h5-7,10-11,19-20H,8-9,12-15H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate?
[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate has a molecular weight of 509.72 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-2,5-dioxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 102325260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).