[(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate

C13H16F3NO8 — CID 160545391

IUPAC[(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate
SMILESCC(=O)OC1C2O[C@@H](C3C(=O)NC(=O)C23)[C@H]1C.O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13NO5.C2HF3O2.H2O/c1-3-7-5-6(11(15)12-10(5)14)9(17-7)8(3)16-4(2)13;3-2(4,5)1(6)7;/h3,5-9H,1-2H3,(H,12,14,15);(H,6,7);1H2/t3-,5?,6?,7-,8?,9?;;/m1../s1
InChIKeyLBUACJCGHCAKRJ-QKMVSHPXSA-N
MW371.26 g/mol
LogP-0.97
Rot. Bonds1

About [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate

[(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 160545391) has the molecular formula C13H16F3NO8 and a molecular weight of 371.26 g/mol. Its IUPAC name is [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Name[(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate
PubChem CID160545391
Molecular FormulaC13H16F3NO8
Molecular Weight371.26 g/mol
Exact Mass371.08
IUPAC Name[(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate
SMILESCC(=O)OC1C2O[C@@H](C3C(=O)NC(=O)C23)[C@H]1C.O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13NO5.C2HF3O2.H2O/c1-3-7-5-6(11(15)12-10(5)14)9(17-7)8(3)16-4(2)13;3-2(4,5)1(6)7;/h3,5-9H,1-2H3,(H,12,14,15);(H,6,7);1H2/t3-,5?,6?,7-,8?,9?;;/m1../s1
InChIKeyLBUACJCGHCAKRJ-QKMVSHPXSA-N
XLogP-0.97
TPSA150.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate (CID 160545391) is [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate is CC(=O)OC1C2O[C@@H](C3C(=O)NC(=O)C23)[C@H]1C.O.O=C(O)C(F)(F)F.
What is the InChIKey of [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is LBUACJCGHCAKRJ-QKMVSHPXSA-N. The full InChI is InChI=1S/C11H13NO5.C2HF3O2.H2O/c1-3-7-5-6(11(15)12-10(5)14)9(17-7)8(3)16-4(2)13;3-2(4,5)1(6)7;/h3,5-9H,1-2H3,(H,12,14,15);(H,6,7);1H2/t3-,5?,6?,7-,8?,9?;;/m1../s1.
What are the key properties of [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate?
[(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 371.26 g/mol, XLogP of -0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 160545391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).