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

C25H46F2O3SSi — CID 140609925

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

[(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (PubChem CID 140609925) has the molecular formula C25H46F2O3SSi and a molecular weight of 492.79 g/mol. Its IUPAC name is [(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
• PubChem CID: 140609925
• Molecular Formula: C25H46F2O3SSi
• Molecular Weight: 492.79 g/mol
• Exact Mass: 492.29
• IUPAC Name: [(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-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)CCC(F)(F)S(=O)(=O)C(C)(C)C)=CCC12
• InChI: InChI=1S/C25H46F2O3SSi/c1-9-32(10-2,11-3)30-22-13-12-17-24(8)20(14-15-21(22)24)19(4)16-18-25(26,27)31(28,29)23(5,6)7/h14,19,21-22H,9-13,15-18H2,1-8H3/t19-,21?,22+,24-/m1/s1
• InChIKey: VAHAUOALOLHEKG-SCPNEYIQSA-N
• XLogP: 7.74
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.79
LogP ≤ 5	7.74
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 [(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?

The IUPAC name of [(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (CID 140609925) is [(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.

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

The canonical SMILES for [(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-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)CCC(F)(F)S(=O)(=O)C(C)(C)C)=CCC12.

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

The InChIKey is VAHAUOALOLHEKG-SCPNEYIQSA-N. The full InChI is InChI=1S/C25H46F2O3SSi/c1-9-32(10-2,11-3)30-22-13-12-17-24(8)20(14-15-21(22)24)19(4)16-18-25(26,27)31(28,29)23(5,6)7/h14,19,21-22H,9-13,15-18H2,1-8H3/t19-,21?,22+,24-/m1/s1.

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

[(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 492.79 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 140609925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).