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

C29H37NO5S3Si — CID 102325261

IUPAC[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCCC2([Si](C)(C)c3ccccc3)SCCCS2)C(Sc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C29H37NO5S3Si/c1-21(31)34-25-26(35-22(2)32)28(38-23-13-7-5-8-14-23)30(27(25)33)18-11-17-29(36-19-12-20-37-29)39(3,4)24-15-9-6-10-16-24/h5-10,13-16,25-26,28H,11-12,17-20H2,1-4H3/t25-,26-,28?/m1/s1
InChIKeyOOWQMKYDPZQVAH-AQTMLSCTSA-N
MW603.90 g/mol
LogP5.31
Rot. Bonds10

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

[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate (PubChem CID 102325261) has the molecular formula C29H37NO5S3Si and a molecular weight of 603.90 g/mol. Its IUPAC name is [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
PubChem CID102325261
Molecular FormulaC29H37NO5S3Si
Molecular Weight603.90 g/mol
Exact Mass603.16
IUPAC Name[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(CCCC2([Si](C)(C)c3ccccc3)SCCCS2)C(Sc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C29H37NO5S3Si/c1-21(31)34-25-26(35-22(2)32)28(38-23-13-7-5-8-14-23)30(27(25)33)18-11-17-29(36-19-12-20-37-29)39(3,4)24-15-9-6-10-16-24/h5-10,13-16,25-26,28H,11-12,17-20H2,1-4H3/t25-,26-,28?/m1/s1
InChIKeyOOWQMKYDPZQVAH-AQTMLSCTSA-N
XLogP5.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.90
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-2,5-dioxopyrrolidin-3-yl] acetate
CID 102325260
[(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]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The IUPAC name of [(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) is [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxo-2-phenylsulfanylpyrrolidin-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]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(CCCC2([Si](C)(C)c3ccccc3)SCCCS2)C(Sc2ccccc2)[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]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The InChIKey is OOWQMKYDPZQVAH-AQTMLSCTSA-N. The full InChI is InChI=1S/C29H37NO5S3Si/c1-21(31)34-25-26(35-22(2)32)28(38-23-13-7-5-8-14-23)30(27(25)33)18-11-17-29(36-19-12-20-37-29)39(3,4)24-15-9-6-10-16-24/h5-10,13-16,25-26,28H,11-12,17-20H2,1-4H3/t25-,26-,28?/m1/s1.
What are the key properties of [(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
[(3R,4R)-4-acetyloxy-1-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate has a molecular weight of 603.90 g/mol, XLogP of 5.31, 10 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]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 102325261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).