4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C25H31F3N2O6Si — CID 59636041

IUPAC4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@]2(CCO)O[C@@]1(C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C25H31F3N2O6Si/c1-22(2,3)37(5,6)35-19-18(32)24(9-10-31)17-16(23(19,4)36-24)20(33)30(21(17)34)14-8-7-13(12-29)15(11-14)25(26,27)28/h7-8,11,16-19,31-32H,9-10H2,1-6H3/t16-,17+,18+,19-,23+,24-/m1/s1
InChIKeyLTGZQCLRTODMEJ-VTPFNAKXSA-N
MW540.61 g/mol
LogP3.36
Rot. Bonds5

About 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59636041) has the molecular formula C25H31F3N2O6Si and a molecular weight of 540.61 g/mol. Its IUPAC name is 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59636041
Molecular FormulaC25H31F3N2O6Si
Molecular Weight540.61 g/mol
Exact Mass540.19
IUPAC Name4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@]2(CCO)O[C@@]1(C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C25H31F3N2O6Si/c1-22(2,3)37(5,6)35-19-18(32)24(9-10-31)17-16(23(19,4)36-24)20(33)30(21(17)34)14-8-7-13(12-29)15(11-14)25(26,27)28/h7-8,11,16-19,31-32H,9-10H2,1-6H3/t16-,17+,18+,19-,23+,24-/m1/s1
InChIKeyLTGZQCLRTODMEJ-VTPFNAKXSA-N
XLogP3.36
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 70917366
4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 70917555
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-[(3aR,5S,6S,7aS)-5-chloro-6-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10237899
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aR,4R,5R,7S,7aS)-5-fluoro-6,6-dihydroxy-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68540219
4-[(3aR,4R,5S,7R,7aS)-4,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58745937
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[(3aS,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69222377

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 59636041) is 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@]2(CCO)O[C@@]1(C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LTGZQCLRTODMEJ-VTPFNAKXSA-N. The full InChI is InChI=1S/C25H31F3N2O6Si/c1-22(2,3)37(5,6)35-19-18(32)24(9-10-31)17-16(23(19,4)36-24)20(33)30(21(17)34)14-8-7-13(12-29)15(11-14)25(26,27)28/h7-8,11,16-19,31-32H,9-10H2,1-6H3/t16-,17+,18+,19-,23+,24-/m1/s1.
What are the key properties of 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 540.61 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59636041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).