[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane

C26H42O4SSi — CID 10005311

About [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane

[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10005311) has the molecular formula C26H42O4SSi and a molecular weight of 478.77 g/mol. Its IUPAC name is [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 10005311
• Molecular Formula: C26H42O4SSi
• Molecular Weight: 478.77 g/mol
• Exact Mass: 478.26
• IUPAC Name: [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
• SMILES: COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](Sc1ccccc1)C[C@@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H42O4SSi/c1-26(2,3)32(5,6)30-25-18-21(31-20-10-8-7-9-11-20)12-13-22-23(25)14-15-24(22)29-19-28-17-16-27-4/h7-13,21-25H,14-19H2,1-6H3/t21-,22-,23-,24+,25+/m1/s1
• InChIKey: BNFGWEADUZXSQY-LFCBLZOASA-N
• XLogP: 6.53
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.77
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane (CID 10005311) is [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](Sc1ccccc1)C[C@@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is BNFGWEADUZXSQY-LFCBLZOASA-N. The full InChI is InChI=1S/C26H42O4SSi/c1-26(2,3)32(5,6)30-25-18-21(31-20-10-8-7-9-11-20)12-13-22-23(25)14-15-24(22)29-19-28-17-16-27-4/h7-13,21-25H,14-19H2,1-6H3/t21-,22-,23-,24+,25+/m1/s1.

What are the key properties of [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane?

[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 478.77 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10005311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).