[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate

C39H57NO4SSi — CID 10372233

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate (PubChem CID 10372233) has the molecular formula C39H57NO4SSi and a molecular weight of 664.04 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate
• PubChem CID: 10372233
• Molecular Formula: C39H57NO4SSi
• Molecular Weight: 664.04 g/mol
• Exact Mass: 663.38
• IUPAC Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate
• SMILES: CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)C[C@H](c1ccccc1)[Si](C)(C)c1ccccc1)C2
• InChI: InChI=1S/C39H57NO4SSi/c1-38(2)31-25-26-39(38,29-45(42,43)40(32-19-11-6-12-20-32)33-21-13-7-14-22-33)36(27-31)44-37(41)28-35(30-17-9-5-10-18-30)46(3,4)34-23-15-8-16-24-34/h5,8-10,15-18,23-24,31-33,35-36H,6-7,11-14,19-22,25-29H2,1-4H3/t31-,35-,36-,39-/m1/s1
• InChIKey: FODRLYFGKCYYES-AVFQREJJSA-N
• XLogP: 8.35
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.04
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate (CID 10372233) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate.

What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)C[C@H](c1ccccc1)[Si](C)(C)c1ccccc1)C2.

What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?

The InChIKey is FODRLYFGKCYYES-AVFQREJJSA-N. The full InChI is InChI=1S/C39H57NO4SSi/c1-38(2)31-25-26-39(38,29-45(42,43)40(32-19-11-6-12-20-32)33-21-13-7-14-22-33)36(27-31)44-37(41)28-35(30-17-9-5-10-18-30)46(3,4)34-23-15-8-16-24-34/h5,8-10,15-18,23-24,31-33,35-36H,6-7,11-14,19-22,25-29H2,1-4H3/t31-,35-,36-,39-/m1/s1.

What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate has a molecular weight of 664.04 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate is sourced from PubChem (CID 10372233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).