[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane

C25H46O3SSi — CID 10575721

About [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane

[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (PubChem CID 10575721) has the molecular formula C25H46O3SSi and a molecular weight of 454.79 g/mol. Its IUPAC name is [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
• PubChem CID: 10575721
• Molecular Formula: C25H46O3SSi
• Molecular Weight: 454.79 g/mol
• Exact Mass: 454.29
• IUPAC Name: [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
• SMILES: CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]12
• InChI: InChI=1S/C25H46O3SSi/c1-9-30(10-2,11-3)28-23-15-12-18-25(8)21(16-17-22(23)25)20(4)14-13-19-29(26,27)24(5,6)7/h13,16,19-20,22-23H,9-12,14-15,17-18H2,1-8H3/b19-13+/t20-,22+,23+,25-/m1/s1
• InChIKey: BBVFUHZRRBYUOV-PFMKLPMASA-N
• XLogP: 7.27
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.79
LogP ≤ 5	7.27
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 [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?

The IUPAC name of [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (CID 10575721) is [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.

What is the SMILES notation for [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?

The canonical SMILES for [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]12.

What is the InChIKey of [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?

The InChIKey is BBVFUHZRRBYUOV-PFMKLPMASA-N. The full InChI is InChI=1S/C25H46O3SSi/c1-9-30(10-2,11-3)28-23-15-12-18-25(8)21(16-17-22(23)25)20(4)14-13-19-29(26,27)24(5,6)7/h13,16,19-20,22-23H,9-12,14-15,17-18H2,1-8H3/b19-13+/t20-,22+,23+,25-/m1/s1.

What are the key properties of [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?

[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 454.79 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 10575721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).