[[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

C21H21NO9 — CID 126298166

IUPAC[[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)c1
InChIInChI=1S/C21H21NO9/c1-10(23)29-20(30-11(2)24)21-8-7-15(31-21)16-17(21)19(26)22(18(16)25)13-9-12(27-3)5-6-14(13)28-4/h5-9,15-17,20H,1-4H3/t15-,16+,17+,21-/m1/s1
InChIKeyRSYLUHCCJVPJTB-MXTNKPTQSA-N
MW431.40 g/mol
LogP0.97
Rot. Bonds6

About [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

[[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 126298166) has the molecular formula C21H21NO9 and a molecular weight of 431.40 g/mol. Its IUPAC name is [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID126298166
Molecular FormulaC21H21NO9
Molecular Weight431.40 g/mol
Exact Mass431.12
IUPAC Name[[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)c1
InChIInChI=1S/C21H21NO9/c1-10(23)29-20(30-11(2)24)21-8-7-15(31-21)16-17(21)19(26)22(18(16)25)13-9-12(27-3)5-6-14(13)28-4/h5-9,15-17,20H,1-4H3/t15-,16+,17+,21-/m1/s1
InChIKeyRSYLUHCCJVPJTB-MXTNKPTQSA-N
XLogP0.97
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate with MolForge

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Related Compounds

[[(3aR,4S,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032065
[[(3aR,4R,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98204366
[(3aS,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126295405
[[(3aS,4R,7S,7aR)-2-(3,4-dimethylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1333874
methyl 2-[(3aS,4S,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 11947435
[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2911452
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
[[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98068514
[[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126301405
[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067953
[[(3aS,4S,7R,7aR)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 7371118
[[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 22107735

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 126298166) is [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)c1.
What is the InChIKey of [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is RSYLUHCCJVPJTB-MXTNKPTQSA-N. The full InChI is InChI=1S/C21H21NO9/c1-10(23)29-20(30-11(2)24)21-8-7-15(31-21)16-17(21)19(26)22(18(16)25)13-9-12(27-3)5-6-14(13)28-4/h5-9,15-17,20H,1-4H3/t15-,16+,17+,21-/m1/s1.
What are the key properties of [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 431.40 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 126298166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).