4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C24H29F3N2O4Si — CID 91176014

About 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91176014) has the molecular formula C24H29F3N2O4Si and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 91176014
• Molecular Formula: C24H29F3N2O4Si
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.18
• IUPAC Name: 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C24H29F3N2O4Si/c1-21(2,3)34(6,7)32-16-11-22(4)17-18(23(16,5)33-22)20(31)29(19(17)30)14-9-8-13(12-28)15(10-14)24(25,26)27/h8-10,16,30-31H,11H2,1-7H3/t16-,22-,23+/m1/s1
• InChIKey: DUSPXYOXWQUZGK-AVIJNYRZSA-N
• XLogP: 6.03
• TPSA: 87.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 91176014) is 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.

What is the InChIKey of 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is DUSPXYOXWQUZGK-AVIJNYRZSA-N. The full InChI is InChI=1S/C24H29F3N2O4Si/c1-21(2,3)34(6,7)32-16-11-22(4)17-18(23(16,5)33-22)20(31)29(19(17)30)14-9-8-13(12-28)15(10-14)24(25,26)27/h8-10,16,30-31H,11H2,1-7H3/t16-,22-,23+/m1/s1.

What are the key properties of 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 494.59 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91176014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).