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

C20H16NO9- — CID 18153883

IUPAC3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
SMILESCC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C20H17NO9/c1-9(22)28-19(29-10(2)23)20-7-6-13(30-20)14-15(20)17(25)21(16(14)24)12-5-3-4-11(8-12)18(26)27/h3-8,13-15,19H,1-2H3,(H,26,27)/p-1/t13-,14-,15+,20-/m1/s1
InChIKeyWJAGJAHTEFRDQD-GXNBUGAJSA-M
MW414.35 g/mol
LogP-0.68
Rot. Bonds5

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

3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (PubChem CID 18153883) has the molecular formula C20H16NO9- and a molecular weight of 414.35 g/mol. Its IUPAC name is 3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.

Molecular Properties

Compound Name3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
PubChem CID18153883
Molecular FormulaC20H16NO9-
Molecular Weight414.35 g/mol
Exact Mass414.08
IUPAC Name3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
SMILESCC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C20H17NO9/c1-9(22)28-19(29-10(2)23)20-7-6-13(30-20)14-15(20)17(25)21(16(14)24)12-5-3-4-11(8-12)18(26)27/h3-8,13-15,19H,1-2H3,(H,26,27)/p-1/t13-,14-,15+,20-/m1/s1
InChIKeyWJAGJAHTEFRDQD-GXNBUGAJSA-M
XLogP-0.68
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 5-0.68
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'}

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Related Compounds

[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 6980834
[[(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,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99734957
[[(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,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 22107735
[[(3aS,4S,7R,7aR)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 7371118
[[(3aR,4S,7R,7aR)-2-(3-bromo-4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 51459225
4-[(3aR,4R,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 100806762
[[(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,7R,7aR)-2-(4-bromophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99723660
[[(3aS,4S,7R,7aS)-2-(4-fluorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032177
[[(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 3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The IUPAC name of 3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (CID 18153883) is 3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.
What is the SMILES notation for 3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The canonical SMILES for 3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@H]12.
What is the InChIKey of 3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The InChIKey is WJAGJAHTEFRDQD-GXNBUGAJSA-M. The full InChI is InChI=1S/C20H17NO9/c1-9(22)28-19(29-10(2)23)20-7-6-13(30-20)14-15(20)17(25)21(16(14)24)12-5-3-4-11(8-12)18(26)27/h3-8,13-15,19H,1-2H3,(H,26,27)/p-1/t13-,14-,15+,20-/m1/s1.
What are the key properties of 3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate has a molecular weight of 414.35 g/mol, XLogP of -0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is sourced from PubChem (CID 18153883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).