4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C18H15F3N2O5 — CID 90882209

IUPAC4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12OC(C)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@H](O)[C@H]2O
InChIInChI=1S/C18H15F3N2O5/c1-16-10-11(17(2,28-16)13(25)12(16)24)15(27)23(14(10)26)8-4-3-7(6-22)9(5-8)18(19,20)21/h3-5,12-13,24-27H,1-2H3/t12-,13-,16?,17?/m1/s1
InChIKeyJADWGULESSTGDJ-QJRTVWDNSA-N
MW396.32 g/mol
LogP1.97
Rot. Bonds1

About 4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90882209) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is 4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90882209
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12OC(C)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@H](O)[C@H]2O
InChIInChI=1S/C18H15F3N2O5/c1-16-10-11(17(2,28-16)13(25)12(16)24)15(27)23(14(10)26)8-4-3-7(6-22)9(5-8)18(19,20)21/h3-5,12-13,24-27H,1-2H3/t12-,13-,16?,17?/m1/s1
InChIKeyJADWGULESSTGDJ-QJRTVWDNSA-N
XLogP1.97
TPSA118.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90882209) is 4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12OC(C)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@H](O)[C@H]2O.
What is the InChIKey of 4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JADWGULESSTGDJ-QJRTVWDNSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c1-16-10-11(17(2,28-16)13(25)12(16)24)15(27)23(14(10)26)8-4-3-7(6-22)9(5-8)18(19,20)21/h3-5,12-13,24-27H,1-2H3/t12-,13-,16?,17?/m1/s1.
What are the key properties of 4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 396.32 g/mol, XLogP of 1.97, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90882209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).