4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile

C20H17F3N2O5 — CID 90836698

IUPAC4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CC3(OCCO3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H17F3N2O5/c1-17-9-19(28-5-6-29-19)18(2,30-17)14-13(17)15(26)25(16(14)27)11-4-3-10(8-24)12(7-11)20(21,22)23/h3-4,7,26-27H,5-6,9H2,1-2H3/t17-,18-/m1/s1
InChIKeyGOMVCBAUBOEKFJ-QZTJIDSGSA-N
MW422.36 g/mol
LogP3.39
Rot. Bonds1

About 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile

4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90836698) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90836698
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Name4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CC3(OCCO3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H17F3N2O5/c1-17-9-19(28-5-6-29-19)18(2,30-17)14-13(17)15(26)25(16(14)27)11-4-3-10(8-24)12(7-11)20(21,22)23/h3-4,7,26-27H,5-6,9H2,1-2H3/t17-,18-/m1/s1
InChIKeyGOMVCBAUBOEKFJ-QZTJIDSGSA-N
XLogP3.39
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90813421
[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate
CID 90690568
4-[(4S,5S,7R)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90694856
2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90698265
[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate
CID 90700293
3-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90705069
4-[(4R,7R)-4-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90705198
4-[(4R,7S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90708593
[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate
CID 90710096
4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90722459
(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90723724
4-[(4R,7R)-4-[2-(3-cyanophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90724235

Frequently Asked Questions

What is the IUPAC name of 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile (CID 90836698) is 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12CC3(OCCO3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GOMVCBAUBOEKFJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-17-9-19(28-5-6-29-19)18(2,30-17)14-13(17)15(26)25(16(14)27)11-4-3-10(8-24)12(7-11)20(21,22)23/h3-4,7,26-27H,5-6,9H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 422.36 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90836698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).