4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C26H33F3N2O5Si — CID 90963423

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

4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90963423) has the molecular formula C26H33F3N2O5Si and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 90963423
• Molecular Formula: C26H33F3N2O5Si
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.21
• IUPAC Name: 4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)(C)[Si](C)(C)OCCC[C@@]12C[C@@H](O)[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C26H33F3N2O5Si/c1-23(2,3)37(5,6)35-11-7-10-25-13-18(32)24(4,36-25)19-20(25)22(34)31(21(19)33)16-9-8-15(14-30)17(12-16)26(27,28)29/h8-9,12,18,32-34H,7,10-11,13H2,1-6H3/t18-,24-,25+/m1/s1
• InChIKey: WNTMDJALNGJLST-XYHYBEPMSA-N
• XLogP: 5.79
• TPSA: 107.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90963423) is 4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(C)[Si](C)(C)OCCC[C@@]12C[C@@H](O)[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.

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

The InChIKey is WNTMDJALNGJLST-XYHYBEPMSA-N. The full InChI is InChI=1S/C26H33F3N2O5Si/c1-23(2,3)37(5,6)35-11-7-10-25-13-18(32)24(4,36-25)19-20(25)22(34)31(21(19)33)16-9-8-15(14-30)17(12-16)26(27,28)29/h8-9,12,18,32-34H,7,10-11,13H2,1-6H3/t18-,24-,25+/m1/s1.

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

4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 538.64 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90963423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).