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

C26H33F3N2O5Si — CID 90754764

IUPAC4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H](O)C[C@]12O[C@](C)(C[C@@H]1O[Si](C)(C)C(C)(C)C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H33F3N2O5Si/c1-14(32)11-25-18(35-37(6,7)23(2,3)4)12-24(5,36-25)19-20(25)22(34)31(21(19)33)16-9-8-15(13-30)17(10-16)26(27,28)29/h8-10,14,18,32-34H,11-12H2,1-7H3/t14-,18-,24+,25-/m0/s1
InChIKeyUMCVBTGGEHYCTB-BYIYLFCRSA-N
MW538.64 g/mol
LogP5.78
Rot. Bonds5

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

4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90754764) has the molecular formula C26H33F3N2O5Si and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90754764
Molecular FormulaC26H33F3N2O5Si
Molecular Weight538.64 g/mol
Exact Mass538.21
IUPAC Name4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H](O)C[C@]12O[C@](C)(C[C@@H]1O[Si](C)(C)C(C)(C)C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H33F3N2O5Si/c1-14(32)11-25-18(35-37(6,7)23(2,3)4)12-24(5,36-25)19-20(25)22(34)31(21(19)33)16-9-8-15(13-30)17(10-16)26(27,28)29/h8-10,14,18,32-34H,11-12H2,1-7H3/t14-,18-,24+,25-/m0/s1
InChIKeyUMCVBTGGEHYCTB-BYIYLFCRSA-N
XLogP5.78
TPSA107.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90754764) is 4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@H](O)C[C@]12O[C@](C)(C[C@@H]1O[Si](C)(C)C(C)(C)C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UMCVBTGGEHYCTB-BYIYLFCRSA-N. The full InChI is InChI=1S/C26H33F3N2O5Si/c1-14(32)11-25-18(35-37(6,7)23(2,3)4)12-24(5,36-25)19-20(25)22(34)31(21(19)33)16-9-8-15(13-30)17(10-16)26(27,28)29/h8-10,14,18,32-34H,11-12H2,1-7H3/t14-,18-,24+,25-/m0/s1.
What are the key properties of 4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 538.64 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90754764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).