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

C21H19NO8 — CID 22107735

IUPAC[[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12
InChIInChI=1S/C21H19NO8/c1-10(23)13-4-6-14(7-5-13)22-18(26)16-15-8-9-21(30-15,17(16)19(22)27)20(28-11(2)24)29-12(3)25/h4-9,15-17,20H,1-3H3/t15-,16-,17+,21-/m1/s1
InChIKeyMEVYGRCLEKIXBW-PZTGFMGMSA-N
MW413.38 g/mol
LogP1.15
Rot. Bonds5

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

[[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 22107735) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is [[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID22107735
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Name[[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12
InChIInChI=1S/C21H19NO8/c1-10(23)13-4-6-14(7-5-13)22-18(26)16-15-8-9-21(30-15,17(16)19(22)27)20(28-11(2)24)29-12(3)25/h4-9,15-17,20H,1-3H3/t15-,16-,17+,21-/m1/s1
InChIKeyMEVYGRCLEKIXBW-PZTGFMGMSA-N
XLogP1.15
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.15
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 [[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate with MolForge

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Related Compounds

[[(3aS,4S,7R,7aR)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 7371118
4-[(3aR,4R,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 100806762
methyl 4-[(3aS,4S,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 41032054
methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 6615653
[[(3aS,4S,7R,7aS)-2-(4-fluorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032177
[[(3aS,4R,7R,7aR)-2-(4-bromophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99723660
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
[[(3aS,4S,7R,7aS)-1,3-dioxo-2-(4-phenyldiazenylphenyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126294318
[[(3aS,4R,7S,7aR)-2-(3,4-dimethylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1333874
[[(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
[[(3aS,4S,7R,7aR)-2-(4-bromo-3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126300710
[[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 124719271

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 22107735) is [[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12.
What is the InChIKey of [[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is MEVYGRCLEKIXBW-PZTGFMGMSA-N. The full InChI is InChI=1S/C21H19NO8/c1-10(23)13-4-6-14(7-5-13)22-18(26)16-15-8-9-21(30-15,17(16)19(22)27)20(28-11(2)24)29-12(3)25/h4-9,15-17,20H,1-3H3/t15-,16-,17+,21-/m1/s1.
What are the key properties of [[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 413.38 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 22107735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).