(3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one

C22H33NO3SSi — CID 10949824

IUPAC(3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one
SMILESC[C@@H](CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H33NO3SSi/c1-16(28(4,5)18-9-7-6-8-10-18)13-20(24)23-19-14-17-11-12-22(19,21(17,2)3)15-27(23,25)26/h6-10,16-17,19H,11-15H2,1-5H3/t16-,17+,19+,22+/m0/s1
InChIKeyAXRANMJKTPPGFU-ODULNIPZSA-N
MW419.66 g/mol
LogP3.75
Rot. Bonds4

About (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one

(3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one (PubChem CID 10949824) has the molecular formula C22H33NO3SSi and a molecular weight of 419.66 g/mol. Its IUPAC name is (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one
PubChem CID10949824
Molecular FormulaC22H33NO3SSi
Molecular Weight419.66 g/mol
Exact Mass419.20
IUPAC Name(3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one
SMILESC[C@@H](CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H33NO3SSi/c1-16(28(4,5)18-9-7-6-8-10-18)13-20(24)23-19-14-17-11-12-22(19,21(17,2)3)15-27(23,25)26/h6-10,16-17,19H,11-15H2,1-5H3/t16-,17+,19+,22+/m0/s1
InChIKeyAXRANMJKTPPGFU-ODULNIPZSA-N
XLogP3.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.66
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one?
The IUPAC name of (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one (CID 10949824) is (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one.
What is the SMILES notation for (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one?
The canonical SMILES for (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one is C[C@@H](CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)[Si](C)(C)c1ccccc1.
What is the InChIKey of (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one?
The InChIKey is AXRANMJKTPPGFU-ODULNIPZSA-N. The full InChI is InChI=1S/C22H33NO3SSi/c1-16(28(4,5)18-9-7-6-8-10-18)13-20(24)23-19-14-17-11-12-22(19,21(17,2)3)15-27(23,25)26/h6-10,16-17,19H,11-15H2,1-5H3/t16-,17+,19+,22+/m0/s1.
What are the key properties of (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one?
(3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one has a molecular weight of 419.66 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one is sourced from PubChem (CID 10949824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).