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

C25H45FO3SSi — CID 10600533

About [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-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-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (PubChem CID 10600533) has the molecular formula C25H45FO3SSi and a molecular weight of 472.78 g/mol. Its IUPAC name is [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-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-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
• PubChem CID: 10600533
• Molecular Formula: C25H45FO3SSi
• Molecular Weight: 472.78 g/mol
• Exact Mass: 472.28
• IUPAC Name: [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-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(\F)S(=O)(=O)C(C)(C)C)=CC[C@@H]12
• InChI: InChI=1S/C25H45FO3SSi/c1-9-31(10-2,11-3)29-22-13-12-18-25(8)20(15-16-21(22)25)19(4)14-17-23(26)30(27,28)24(5,6)7/h15,17,19,21-22H,9-14,16,18H2,1-8H3/b23-17+/t19-,21+,22+,25-/m1/s1
• InChIKey: CPCBWJOSIODVSE-PPBFKREBSA-N
• XLogP: 7.56
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.78
LogP ≤ 5	7.56
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-butylsulfonyl-5-fluoropent-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-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (CID 10600533) is [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-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-butylsulfonyl-5-fluoropent-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-butylsulfonyl-5-fluoropent-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(\F)S(=O)(=O)C(C)(C)C)=CC[C@@H]12.

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

The InChIKey is CPCBWJOSIODVSE-PPBFKREBSA-N. The full InChI is InChI=1S/C25H45FO3SSi/c1-9-31(10-2,11-3)29-22-13-12-18-25(8)20(15-16-21(22)25)19(4)14-17-23(26)30(27,28)24(5,6)7/h15,17,19,21-22H,9-14,16,18H2,1-8H3/b23-17+/t19-,21+,22+,25-/m1/s1.

What are the key properties of [(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-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-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 472.78 g/mol, XLogP of 7.56, 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-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 10600533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).