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

C18H28F3NO12 — CID 160947727

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

[(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate (PubChem CID 160947727) has the molecular formula C18H28F3NO12 and a molecular weight of 507.41 g/mol. Its IUPAC name is [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate.

Molecular Properties

• Compound Name: [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate
• PubChem CID: 160947727
• Molecular Formula: C18H28F3NO12
• Molecular Weight: 507.41 g/mol
• Exact Mass: 507.16
• IUPAC Name: [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate
• SMILES: CC(=O)OC1C2O[C@@H](C3C(=O)N(C)C(=O)C23)[C@H]1O.COC(C)(OC)OC.O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C11H13NO6.C5H12O3.C2HF3O2.H2O/c1-3(13)17-9-6(14)7-4-5(8(9)18-7)11(16)12(2)10(4)15;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7;/h4-9,14H,1-2H3;1-4H3;(H,6,7);1H2/t4?,5?,6-,7+,8?,9?;;;/m1.../s1
• InChIKey: AWFMODQRMSTQEM-MOIRBYNPSA-N
• XLogP: -1.30
• TPSA: 189.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate?

The IUPAC name of [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate (CID 160947727) is [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate.

What is the SMILES notation for [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate?

The canonical SMILES for [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate is CC(=O)OC1C2O[C@@H](C3C(=O)N(C)C(=O)C23)[C@H]1O.COC(C)(OC)OC.O.O=C(O)C(F)(F)F.

What is the InChIKey of [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate?

The InChIKey is AWFMODQRMSTQEM-MOIRBYNPSA-N. The full InChI is InChI=1S/C11H13NO6.C5H12O3.C2HF3O2.H2O/c1-3(13)17-9-6(14)7-4-5(8(9)18-7)11(16)12(2)10(4)15;1-5(6-2,7-3)8-4;3-2(4,5)1(6)7;/h4-9,14H,1-2H3;1-4H3;(H,6,7);1H2/t4?,5?,6-,7+,8?,9?;;;/m1.../s1.

What are the key properties of [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate?

[(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate has a molecular weight of 507.41 g/mol, XLogP of -1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate is sourced from PubChem (CID 160947727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).