[(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate

C26H44O4SSi — CID 10790902

About [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 10790902) has the molecular formula C26H44O4SSi and a molecular weight of 480.79 g/mol. Its IUPAC name is [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
• PubChem CID: 10790902
• Molecular Formula: C26H44O4SSi
• Molecular Weight: 480.79 g/mol
• Exact Mass: 480.27
• IUPAC Name: [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
• SMILES: CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)COS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12
• InChI: InChI=1S/C26H44O4SSi/c1-7-32(8-2,9-3)30-25-11-10-18-26(6)23(16-17-24(25)26)21(5)19-29-31(27,28)22-14-12-20(4)13-15-22/h12-15,21,23-25H,7-11,16-19H2,1-6H3/t21-,23-,24+,25+,26-/m1/s1
• InChIKey: AFHQSLCJLLKIKL-BMLQBVLXSA-N
• XLogP: 6.94
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.79
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate (CID 10790902) is [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)COS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12.

What is the InChIKey of [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?

The InChIKey is AFHQSLCJLLKIKL-BMLQBVLXSA-N. The full InChI is InChI=1S/C26H44O4SSi/c1-7-32(8-2,9-3)30-25-11-10-18-26(6)23(16-17-24(25)26)21(5)19-29-31(27,28)22-14-12-20(4)13-15-22/h12-15,21,23-25H,7-11,16-19H2,1-6H3/t21-,23-,24+,25+,26-/m1/s1.

What are the key properties of [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?

[(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 480.79 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10790902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).