[(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane

C22H34O3SSi — CID 134900615

About [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane

[(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134900615) has the molecular formula C22H34O3SSi and a molecular weight of 406.66 g/mol. Its IUPAC name is [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 134900615
• Molecular Formula: C22H34O3SSi
• Molecular Weight: 406.66 g/mol
• Exact Mass: 406.20
• IUPAC Name: [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C1C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]2(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C22H34O3SSi/c1-17-15-19-20(25-27(5,6)21(2,3)4)13-10-14-22(19,16-17)26(23,24)18-11-8-7-9-12-18/h7-9,11-12,19-20H,1,10,13-16H2,2-6H3/t19-,20+,22+/m0/s1
• InChIKey: ZFSVTKLIZRDZKM-TUNNFDKTSA-N
• XLogP: 5.74
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.66
LogP ≤ 5	5.74
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 [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane (CID 134900615) is [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane is C=C1C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]2(S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is ZFSVTKLIZRDZKM-TUNNFDKTSA-N. The full InChI is InChI=1S/C22H34O3SSi/c1-17-15-19-20(25-27(5,6)21(2,3)4)13-10-14-22(19,16-17)26(23,24)18-11-8-7-9-12-18/h7-9,11-12,19-20H,1,10,13-16H2,2-6H3/t19-,20+,22+/m0/s1.

What are the key properties of [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?

[(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 406.66 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134900615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).