5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol

C25H29F3N2O4Si — CID 90779289

About 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol

5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol (PubChem CID 90779289) has the molecular formula C25H29F3N2O4Si and a molecular weight of 506.60 g/mol. Its IUPAC name is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

• Compound Name: 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol
• PubChem CID: 90779289
• Molecular Formula: C25H29F3N2O4Si
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.18
• IUPAC Name: 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C=C2CO[Si](C)(C)C(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O4Si/c1-22(2,3)35(7,8)33-13-14-12-23(4)18-19(24(14,5)34-23)21(32)30(20(18)31)15-9-10-17(29-6)16(11-15)25(26,27)28/h9-12,31-32H,13H2,1-5,7-8H3
• InChIKey: SEJSAWPYXMNQMX-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 68.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol?

The IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol (CID 90779289) is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol.

What is the SMILES notation for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol?

The canonical SMILES for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C=C2CO[Si](C)(C)C(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol?

The InChIKey is SEJSAWPYXMNQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4Si/c1-22(2,3)35(7,8)33-13-14-12-23(4)18-19(24(14,5)34-23)21(32)30(20(18)31)15-9-10-17(29-6)16(11-15)25(26,27)28/h9-12,31-32H,13H2,1-5,7-8H3.

What are the key properties of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol?

5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol has a molecular weight of 506.60 g/mol, XLogP of 6.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90779289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).