[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane

C26H45NO2SSi — CID 58696807

About [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (PubChem CID 58696807) has the molecular formula C26H45NO2SSi and a molecular weight of 463.80 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
• PubChem CID: 58696807
• Molecular Formula: C26H45NO2SSi
• Molecular Weight: 463.80 g/mol
• Exact Mass: 463.29
• IUPAC Name: [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
• SMILES: [H]N=[S@](=O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C)c1ccccc1
• InChI: InChI=1S/C26H45NO2SSi/c1-6-31(7-2,8-3)29-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-30(27,28)22-13-10-9-11-14-22/h9-11,13-14,21,23-25,27H,6-8,12,15-20H2,1-5H3/t21-,23-,24+,25+,26-,30+/m1/s1
• InChIKey: CACCELYMUHSRII-YKRVRBBBSA-N
• XLogP: 7.73
• TPSA: 50.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.80
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
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 [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?

The IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (CID 58696807) is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane.

What is the SMILES notation for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?

The canonical SMILES for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is [H]N=[S@](=O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C)c1ccccc1.

What is the InChIKey of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?

The InChIKey is CACCELYMUHSRII-YKRVRBBBSA-N. The full InChI is InChI=1S/C26H45NO2SSi/c1-6-31(7-2,8-3)29-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-30(27,28)22-13-10-9-11-14-22/h9-11,13-14,21,23-25,27H,6-8,12,15-20H2,1-5H3/t21-,23-,24+,25+,26-,30+/m1/s1.

What are the key properties of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 463.80 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 58696807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).