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

C25H42O5SSi — CID 134969822

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

[(2S)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 134969822) has the molecular formula C25H42O5SSi and a molecular weight of 482.76 g/mol. Its IUPAC name is [(2S)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2S)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
• PubChem CID: 134969822
• Molecular Formula: C25H42O5SSi
• Molecular Weight: 482.76 g/mol
• Exact Mass: 482.25
• IUPAC Name: [(2S)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@@H](O)C2CC[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]23C)cc1
• InChI: InChI=1S/C25H42O5SSi/c1-18-10-12-19(13-11-18)31(27,28)29-17-22(26)20-14-15-21-23(9-8-16-25(20,21)5)30-32(6,7)24(2,3)4/h10-13,20-23,26H,8-9,14-17H2,1-7H3/t20?,21-,22+,23-,25+/m0/s1
• InChIKey: NELSNNOBHYXUHV-KYBKRXRWSA-N
• XLogP: 5.67
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.76
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [(2S)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 134969822) is [(2S)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [(2S)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)C2CC[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]23C)cc1.

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

The InChIKey is NELSNNOBHYXUHV-KYBKRXRWSA-N. The full InChI is InChI=1S/C25H42O5SSi/c1-18-10-12-19(13-11-18)31(27,28)29-17-22(26)20-14-15-21-23(9-8-16-25(20,21)5)30-32(6,7)24(2,3)4/h10-13,20-23,26H,8-9,14-17H2,1-7H3/t20?,21-,22+,23-,25+/m0/s1.

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

[(2S)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 482.76 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134969822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).