[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate

C26H44O4SSi — CID 10696107

About [(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate

[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 10696107) has the molecular formula C26H44O4SSi and a molecular weight of 480.79 g/mol. Its IUPAC name is [(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
• PubChem CID: 10696107
• Molecular Formula: C26H44O4SSi
• Molecular Weight: 480.79 g/mol
• Exact Mass: 480.27
• IUPAC Name: [(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H](C)[C@H]2CC[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]23C)cc1
• InChI: InChI=1S/C26H44O4SSi/c1-19-11-13-21(14-12-19)31(27,28)29-18-20(2)22-15-16-23-24(10-9-17-26(22,23)6)30-32(7,8)25(3,4)5/h11-14,20,22-24H,9-10,15-18H2,1-8H3/t20-,22+,23-,24-,26+/m0/s1
• InChIKey: YPZVZHFTOWMQHV-ZNCFFGBLSA-N
• XLogP: 6.94
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• 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 [(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate (CID 10696107) is [(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)[C@H]2CC[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]23C)cc1.

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

The InChIKey is YPZVZHFTOWMQHV-ZNCFFGBLSA-N. The full InChI is InChI=1S/C26H44O4SSi/c1-19-11-13-21(14-12-19)31(27,28)29-18-20(2)22-15-16-23-24(10-9-17-26(22,23)6)30-32(7,8)25(3,4)5/h11-14,20,22-24H,9-10,15-18H2,1-8H3/t20-,22+,23-,24-,26+/m0/s1.

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

[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-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, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10696107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).