[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate

C21H37F3O4SSi — CID 138980357

About [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate

[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate (PubChem CID 138980357) has the molecular formula C21H37F3O4SSi and a molecular weight of 470.67 g/mol. Its IUPAC name is [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate
• PubChem CID: 138980357
• Molecular Formula: C21H37F3O4SSi
• Molecular Weight: 470.67 g/mol
• Exact Mass: 470.21
• IUPAC Name: [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate
• SMILES: CC(C)=CC[C@]1(C)C(OS(=O)(=O)C(F)(F)F)=C(C(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H37F3O4SSi/c1-14(2)11-12-20(8)17(28-30(9,10)19(5,6)7)13-16(15(3)4)18(20)27-29(25,26)21(22,23)24/h11,15,17H,12-13H2,1-10H3/t17-,20+/m1/s1
• InChIKey: XSIMIRXXWGMHDH-XLIONFOSSA-N
• XLogP: 6.92
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.67
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate?

The IUPAC name of [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate (CID 138980357) is [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate?

The canonical SMILES for [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate is CC(C)=CC[C@]1(C)C(OS(=O)(=O)C(F)(F)F)=C(C(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate?

The InChIKey is XSIMIRXXWGMHDH-XLIONFOSSA-N. The full InChI is InChI=1S/C21H37F3O4SSi/c1-14(2)11-12-20(8)17(28-30(9,10)19(5,6)7)13-16(15(3)4)18(20)27-29(25,26)21(22,23)24/h11,15,17H,12-13H2,1-10H3/t17-,20+/m1/s1.

What are the key properties of [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate?

[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate has a molecular weight of 470.67 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-5-(3-methylbut-2-enyl)-2-propan-2-ylcyclopenten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138980357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).