[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane

C22H36O3SSi — CID 11418377

About [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane

[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane (PubChem CID 11418377) has the molecular formula C22H36O3SSi and a molecular weight of 408.68 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane.

Molecular Properties

• Compound Name: [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane
• PubChem CID: 11418377
• Molecular Formula: C22H36O3SSi
• Molecular Weight: 408.68 g/mol
• Exact Mass: 408.22
• IUPAC Name: [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane
• SMILES: C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C22H36O3SSi/c1-17(16-26(23,24)18-10-7-6-8-11-18)19-13-14-20-21(25-27(3,4)5)12-9-15-22(19,20)2/h6-8,10-11,17,19-21H,9,12-16H2,1-5H3/t17-,19-,20+,21+,22-/m1/s1
• InChIKey: NUCMRXOKMAWIAR-MBMVPVEPSA-N
• XLogP: 5.53
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.68
LogP ≤ 5	5.53
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 [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane?

The IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane (CID 11418377) is [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane.

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

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

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

The InChIKey is NUCMRXOKMAWIAR-MBMVPVEPSA-N. The full InChI is InChI=1S/C22H36O3SSi/c1-17(16-26(23,24)18-10-7-6-8-11-18)19-13-14-20-21(25-27(3,4)5)12-9-15-22(19,20)2/h6-8,10-11,17,19-21H,9,12-16H2,1-5H3/t17-,19-,20+,21+,22-/m1/s1.

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

[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane has a molecular weight of 408.68 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane is sourced from PubChem (CID 11418377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).