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

C13H13NO7 — CID 11906223

IUPAC[[(3aS,4S,7R,7aS)-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)NC(=O)[C@@H]12
InChIInChI=1S/C13H13NO7/c1-5(15)19-12(20-6(2)16)13-4-3-7(21-13)8-9(13)11(18)14-10(8)17/h3-4,7-9,12H,1-2H3,(H,14,17,18)/t7-,8-,9-,13+/m1/s1
InChIKeyWVLMWQONYHDZJY-LHGDZMGGSA-N
MW295.25 g/mol
LogP-0.97
Rot. Bonds3

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

[[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 11906223) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is [[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID11906223
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name[[(3aS,4S,7R,7aS)-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)NC(=O)[C@@H]12
InChIInChI=1S/C13H13NO7/c1-5(15)19-12(20-6(2)16)13-4-3-7(21-13)8-9(13)11(18)14-10(8)17/h3-4,7-9,12H,1-2H3,(H,14,17,18)/t7-,8-,9-,13+/m1/s1
InChIKeyWVLMWQONYHDZJY-LHGDZMGGSA-N
XLogP-0.97
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 11906223) is [[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4S,7R,7aS)-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)NC(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is WVLMWQONYHDZJY-LHGDZMGGSA-N. The full InChI is InChI=1S/C13H13NO7/c1-5(15)19-12(20-6(2)16)13-4-3-7(21-13)8-9(13)11(18)14-10(8)17/h3-4,7-9,12H,1-2H3,(H,14,17,18)/t7-,8-,9-,13+/m1/s1.
What are the key properties of [[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 295.25 g/mol, XLogP of -0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4S,7R,7aS)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 11906223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).