[[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

C22H21NO8 — CID 6554312

IUPAC[[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]12
InChIInChI=1S/C22H21NO8/c1-11(24)14-6-5-7-15(10-14)23-18(27)16-17(19(23)28)22(9-8-21(16,4)31-22)20(29-12(2)25)30-13(3)26/h5-10,16-17,20H,1-4H3/t16-,17+,21+,22+/m0/s1
InChIKeyPNMGKNIZLDIVSS-LFWOZUSOSA-N
MW427.41 g/mol
LogP1.54
Rot. Bonds5

About [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

[[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 6554312) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID6554312
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name[[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]12
InChIInChI=1S/C22H21NO8/c1-11(24)14-6-5-7-15(10-14)23-18(27)16-17(19(23)28)22(9-8-21(16,4)31-22)20(29-12(2)25)30-13(3)26/h5-10,16-17,20H,1-4H3/t16-,17+,21+,22+/m0/s1
InChIKeyPNMGKNIZLDIVSS-LFWOZUSOSA-N
XLogP1.54
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate 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

[[(3aS,4S,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813067
[[(3aS,4R,7S,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 11897524
[[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98099303
[[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813071
[[(3aR,4S,7R,7aS)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 124717767
[[(3aS,4R,7S,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813074
5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
CID 126153007
[acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2925228
[[(3aS,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1003240
[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 3566153
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675
[[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126340776

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 6554312) is [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is CC(=O)OC(OC(C)=O)[C@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is PNMGKNIZLDIVSS-LFWOZUSOSA-N. The full InChI is InChI=1S/C22H21NO8/c1-11(24)14-6-5-7-15(10-14)23-18(27)16-17(19(23)28)22(9-8-21(16,4)31-22)20(29-12(2)25)30-13(3)26/h5-10,16-17,20H,1-4H3/t16-,17+,21+,22+/m0/s1.
What are the key properties of [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 427.41 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 6554312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).