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

C20H26F3NO12 — CID 158559150

IUPAC4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate
SMILESCC(=O)OC1C2O[C@@H](C3C(=O)N(CCCOC(=O)CCC(=O)O)C(=O)C23)[C@H]1C.O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23NO9.C2HF3O2.H2O/c1-8-14-12-13(16(28-14)15(8)27-9(2)20)18(25)19(17(12)24)6-3-7-26-11(23)5-4-10(21)22;3-2(4,5)1(6)7;/h8,12-16H,3-7H2,1-2H3,(H,21,22);(H,6,7);1H2/t8-,12?,13?,14-,15?,16?;;/m1../s1
InChIKeyZZSWGTZZGALESV-WMMIXOORSA-N
MW529.42 g/mol
LogP-0.46
Rot. Bonds8

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

4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 158559150) has the molecular formula C20H26F3NO12 and a molecular weight of 529.42 g/mol. Its IUPAC name is 4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Name4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate
PubChem CID158559150
Molecular FormulaC20H26F3NO12
Molecular Weight529.42 g/mol
Exact Mass529.14
IUPAC Name4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate
SMILESCC(=O)OC1C2O[C@@H](C3C(=O)N(CCCOC(=O)CCC(=O)O)C(=O)C23)[C@H]1C.O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23NO9.C2HF3O2.H2O/c1-8-14-12-13(16(28-14)15(8)27-9(2)20)18(25)19(17(12)24)6-3-7-26-11(23)5-4-10(21)22;3-2(4,5)1(6)7;/h8,12-16H,3-7H2,1-2H3,(H,21,22);(H,6,7);1H2/t8-,12?,13?,14-,15?,16?;;/m1../s1
InChIKeyZZSWGTZZGALESV-WMMIXOORSA-N
XLogP-0.46
TPSA205.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 91291437
[(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
[(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
(6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
CID 161296801
2-[(3aR,4R,5S,6R,7S,7aS)-5,6-dihydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl decanoate
CID 139041645
4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid
CID 60107133
3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propyl 4-(methylamino)-4-oxobutanoate
CID 60107136
[(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate
CID 60107155
[2-(Hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate
CID 60107162
2-[(6R,7S)-5-acetyloxy-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 60107165
[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]methyl 4-(methylamino)-4-oxobutanoate
CID 60107179
4-[[(6R,7S)-4-methoxy-4-methyl-9,11-dioxo-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecan-10-yl]methoxy]-4-oxobutanoic acid
CID 60107190

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of 4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate (CID 158559150) is 4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for 4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for 4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate is CC(=O)OC1C2O[C@@H](C3C(=O)N(CCCOC(=O)CCC(=O)O)C(=O)C23)[C@H]1C.O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is ZZSWGTZZGALESV-WMMIXOORSA-N. The full InChI is InChI=1S/C18H23NO9.C2HF3O2.H2O/c1-8-14-12-13(16(28-14)15(8)27-9(2)20)18(25)19(17(12)24)6-3-7-26-11(23)5-4-10(21)22;3-2(4,5)1(6)7;/h8,12-16H,3-7H2,1-2H3,(H,21,22);(H,6,7);1H2/t8-,12?,13?,14-,15?,16?;;/m1../s1.
What are the key properties of 4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate?
4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 529.42 g/mol, XLogP of -0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 158559150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).