(3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one

C27H34ClNO3SSi — CID 10255971

About (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one

(3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one (PubChem CID 10255971) has the molecular formula C27H34ClNO3SSi and a molecular weight of 516.18 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one
• PubChem CID: 10255971
• Molecular Formula: C27H34ClNO3SSi
• Molecular Weight: 516.18 g/mol
• Exact Mass: 515.17
• IUPAC Name: (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one
• SMILES: CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C[C@H](c1ccc(Cl)cc1)[Si](C)(C)c1ccccc1)[C@@H]3C2
• InChI: InChI=1S/C27H34ClNO3SSi/c1-26(2)20-14-15-27(26)18-33(31,32)29(24(27)16-20)25(30)17-23(19-10-12-21(28)13-11-19)34(3,4)22-8-6-5-7-9-22/h5-13,20,23-24H,14-18H2,1-4H3/t20-,23-,24-,27-/m1/s1
• InChIKey: IUFCEMJBBDEBJU-ZCIWVVNKSA-N
• XLogP: 5.34
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.18
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one?

The IUPAC name of (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one (CID 10255971) is (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C[C@H](c1ccc(Cl)cc1)[Si](C)(C)c1ccccc1)[C@@H]3C2.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one?

The InChIKey is IUFCEMJBBDEBJU-ZCIWVVNKSA-N. The full InChI is InChI=1S/C27H34ClNO3SSi/c1-26(2)20-14-15-27(26)18-33(31,32)29(24(27)16-20)25(30)17-23(19-10-12-21(28)13-11-19)34(3,4)22-8-6-5-7-9-22/h5-13,20,23-24H,14-18H2,1-4H3/t20-,23-,24-,27-/m1/s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one?

(3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one has a molecular weight of 516.18 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]propan-1-one is sourced from PubChem (CID 10255971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).