[(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane

C25H40O3SSi — CID 16723992

About [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 16723992) has the molecular formula C25H40O3SSi and a molecular weight of 448.75 g/mol. Its IUPAC name is [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 16723992
• Molecular Formula: C25H40O3SSi
• Molecular Weight: 448.75 g/mol
• Exact Mass: 448.25
• IUPAC Name: [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CCCC2=C[C@@H](OCCS(=O)c3ccccc3)CC[C@@]21C
• InChI: InChI=1S/C25H40O3SSi/c1-24(2,3)30(5,6)28-23-14-10-11-20-19-21(15-16-25(20,23)4)27-17-18-29(26)22-12-8-7-9-13-22/h7-9,12-13,19,21,23H,10-11,14-18H2,1-6H3/t21-,23-,25-,29?/m0/s1
• InChIKey: AWYLVZUUEAHLBQ-GUGDZWNMSA-N
• XLogP: 6.48
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.75
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane (CID 16723992) is [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1CCCC2=C[C@@H](OCCS(=O)c3ccccc3)CC[C@@]21C.

What is the InChIKey of [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is AWYLVZUUEAHLBQ-GUGDZWNMSA-N. The full InChI is InChI=1S/C25H40O3SSi/c1-24(2,3)30(5,6)28-23-14-10-11-20-19-21(15-16-25(20,23)4)27-17-18-29(26)22-12-8-7-9-13-22/h7-9,12-13,19,21,23H,10-11,14-18H2,1-6H3/t21-,23-,25-,29?/m0/s1.

What are the key properties of [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

[(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 448.75 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 16723992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).