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

C20H17NO9 — CID 124719271

IUPAC[[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-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(c3ccc4c(c3)OCO4)C(=O)[C@H]12
InChIInChI=1S/C20H17NO9/c1-9(22)28-19(29-10(2)23)20-6-5-13(30-20)15-16(20)18(25)21(17(15)24)11-3-4-12-14(7-11)27-8-26-12/h3-7,13,15-16,19H,8H2,1-2H3/t13-,15+,16+,20+/m1/s1
InChIKeyGOHIRJQRASOAHI-XXLXZOJFSA-N
MW415.35 g/mol
LogP0.68
Rot. Bonds4

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

[[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 124719271) has the molecular formula C20H17NO9 and a molecular weight of 415.35 g/mol. Its IUPAC name is [[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID124719271
Molecular FormulaC20H17NO9
Molecular Weight415.35 g/mol
Exact Mass415.09
IUPAC Name[[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-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(c3ccc4c(c3)OCO4)C(=O)[C@H]12
InChIInChI=1S/C20H17NO9/c1-9(22)28-19(29-10(2)23)20-6-5-13(30-20)15-16(20)18(25)21(17(15)24)11-3-4-12-14(7-11)27-8-26-12/h3-7,13,15-16,19H,8H2,1-2H3/t13-,15+,16+,20+/m1/s1
InChIKeyGOHIRJQRASOAHI-XXLXZOJFSA-N
XLogP0.68
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 50.68
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'}

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

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Related Compounds

[[(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
[[(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,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-(3-bromo-4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 51459225
[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 6980834
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

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(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) is [[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-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(c3ccc4c(c3)OCO4)C(=O)[C@H]12.
What is the InChIKey of [[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is GOHIRJQRASOAHI-XXLXZOJFSA-N. The full InChI is InChI=1S/C20H17NO9/c1-9(22)28-19(29-10(2)23)20-6-5-13(30-20)15-16(20)18(25)21(17(15)24)11-3-4-12-14(7-11)27-8-26-12/h3-7,13,15-16,19H,8H2,1-2H3/t13-,15+,16+,20+/m1/s1.
What are the key properties of [[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 415.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 124719271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).