[(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate

C30H37NO7S2Si — CID 23624448

IUPAC[(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1CCCC1([Si](C)(c2ccccc2)c2ccccc2)SCCCS1
InChIInChI=1S/C30H37NO7S2Si/c1-21(32)36-26-27(37-22(2)33)29(38-23(3)34)31(28(26)35)18-11-17-30(39-19-12-20-40-30)41(4,24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-10,13-16,26-27,29H,11-12,17-20H2,1-4H3/t26-,27-,29?/m1/s1
InChIKeyDEDLTXTUOZHJFM-PNDVLSOFSA-N
MW615.85 g/mol
LogP3.36
Rot. Bonds10

About [(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate

[(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate (PubChem CID 23624448) has the molecular formula C30H37NO7S2Si and a molecular weight of 615.85 g/mol. Its IUPAC name is [(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate
PubChem CID23624448
Molecular FormulaC30H37NO7S2Si
Molecular Weight615.85 g/mol
Exact Mass615.18
IUPAC Name[(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1CCCC1([Si](C)(c2ccccc2)c2ccccc2)SCCCS1
InChIInChI=1S/C30H37NO7S2Si/c1-21(32)36-26-27(37-22(2)33)29(38-23(3)34)31(28(26)35)18-11-17-30(39-19-12-20-40-30)41(4,24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-10,13-16,26-27,29H,11-12,17-20H2,1-4H3/t26-,27-,29?/m1/s1
InChIKeyDEDLTXTUOZHJFM-PNDVLSOFSA-N
XLogP3.36
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.85
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(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-[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
(3aR,6R,6aS)-5-[3-[2-[dimethyl(phenyl)silyl]-1,3-dithian-2-yl]propyl]-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
CID 102325266

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate (CID 23624448) is [(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate is CC(=O)OC1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1CCCC1([Si](C)(c2ccccc2)c2ccccc2)SCCCS1.
What is the InChIKey of [(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is DEDLTXTUOZHJFM-PNDVLSOFSA-N. The full InChI is InChI=1S/C30H37NO7S2Si/c1-21(32)36-26-27(37-22(2)33)29(38-23(3)34)31(28(26)35)18-11-17-30(39-19-12-20-40-30)41(4,24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-10,13-16,26-27,29H,11-12,17-20H2,1-4H3/t26-,27-,29?/m1/s1.
What are the key properties of [(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate?
[(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 615.85 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-2,4-diacetyloxy-1-[3-[2-[methyl(diphenyl)silyl]-1,3-dithian-2-yl]propyl]-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 23624448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).