(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C16H12F3NO4 — CID 98211632

IUPAC(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@](CO)(O3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)8-2-1-3-9(6-8)20-13(22)11-10-4-5-15(7-21,24-10)12(11)14(20)23/h1-6,10-12,21H,7H2/t10-,11-,12-,15+/m1/s1
InChIKeyDAWJZTJNMMPJLJ-BLTAXRJOSA-N
MW339.27 g/mol
LogP1.51
Rot. Bonds2

About (3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 98211632) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID98211632
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@](CO)(O3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)8-2-1-3-9(6-8)20-13(22)11-10-4-5-15(7-21,24-10)12(11)14(20)23/h1-6,10-12,21H,7H2/t10-,11-,12-,15+/m1/s1
InChIKeyDAWJZTJNMMPJLJ-BLTAXRJOSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99724008
(3aS,4S,7S,7aR)-2-(3-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070496
(3aS,4S,7R,7aR)-2-(3-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1241079
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(3-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98183845
[3-[(3aS,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 98593239
[3-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 39358435
ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 99735221
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124755151
methyl 3-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 124541680
(3aR,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811437
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99720807
(3aS,4R,7S,7aR)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1240134

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 98211632) is (3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H]3C=C[C@@](CO)(O3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is DAWJZTJNMMPJLJ-BLTAXRJOSA-N. The full InChI is InChI=1S/C16H12F3NO4/c17-16(18,19)8-2-1-3-9(6-8)20-13(22)11-10-4-5-15(7-21,24-10)12(11)14(20)23/h1-6,10-12,21H,7H2/t10-,11-,12-,15+/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 339.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98211632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).