[4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate

C19H25F3N2O7SSi — CID 87090939

About [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate

[4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate (PubChem CID 87090939) has the molecular formula C19H25F3N2O7SSi and a molecular weight of 510.56 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate
• PubChem CID: 87090939
• Molecular Formula: C19H25F3N2O7SSi
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.11
• IUPAC Name: [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate
• SMILES: C=CC1OC(c2ccncc2[N+](=O)[O-])=CC(O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O7SSi/c1-7-14-17(30-32(27,28)19(20,21)22)16(31-33(5,6)18(2,3)4)10-15(29-14)12-8-9-23-11-13(12)24(25)26/h7-11,14,16-17H,1H2,2-6H3
• InChIKey: GSZBKBZQWKSRFA-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 117.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?

The IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate (CID 87090939) is [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate.

What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?

The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate is C=CC1OC(c2ccncc2[N+](=O)[O-])=CC(O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)C(F)(F)F.

What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?

The InChIKey is GSZBKBZQWKSRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O7SSi/c1-7-14-17(30-32(27,28)19(20,21)22)16(31-33(5,6)18(2,3)4)10-15(29-14)12-8-9-23-11-13(12)24(25)26/h7-11,14,16-17H,1H2,2-6H3.

What are the key properties of [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?

[4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate has a molecular weight of 510.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87090939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).