[acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate

C21H19NO9 — CID 2925228

IUPAC[acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C12C=CC(C)(O1)C1C(=O)N(c3ccc4c(c3)OCO4)C(=O)C12
InChIInChI=1S/C21H19NO9/c1-10(23)29-19(30-11(2)24)21-7-6-20(3,31-21)15-16(21)18(26)22(17(15)25)12-4-5-13-14(8-12)28-9-27-13/h4-8,15-16,19H,9H2,1-3H3
InChIKeyJYIPTUZFIYWGCV-UHFFFAOYSA-N
MW429.38 g/mol
LogP1.07
Rot. Bonds4

About [acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate

[acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate (PubChem CID 2925228) has the molecular formula C21H19NO9 and a molecular weight of 429.38 g/mol. Its IUPAC name is [acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate
PubChem CID2925228
Molecular FormulaC21H19NO9
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Name[acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C12C=CC(C)(O1)C1C(=O)N(c3ccc4c(c3)OCO4)C(=O)C12
InChIInChI=1S/C21H19NO9/c1-10(23)29-19(30-11(2)24)21-7-6-20(3,31-21)15-16(21)18(26)22(17(15)25)12-4-5-13-14(8-12)28-9-27-13/h4-8,15-16,19H,9H2,1-3H3
InChIKeyJYIPTUZFIYWGCV-UHFFFAOYSA-N
XLogP1.07
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate?
The IUPAC name of [acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate (CID 2925228) is [acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate.
What is the SMILES notation for [acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate?
The canonical SMILES for [acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate is CC(=O)OC(OC(C)=O)C12C=CC(C)(O1)C1C(=O)N(c3ccc4c(c3)OCO4)C(=O)C12.
What is the InChIKey of [acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate?
The InChIKey is JYIPTUZFIYWGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO9/c1-10(23)29-19(30-11(2)24)21-7-6-20(3,31-21)15-16(21)18(26)22(17(15)25)12-4-5-13-14(8-12)28-9-27-13/h4-8,15-16,19H,9H2,1-3H3.
What are the key properties of [acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate?
[acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate has a molecular weight of 429.38 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate is sourced from PubChem (CID 2925228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).