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

C21H19NO9 — CID 6615653

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

methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (PubChem CID 6615653) has the molecular formula C21H19NO9 and a molecular weight of 429.38 g/mol. Its IUPAC name is methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
• PubChem CID: 6615653
• Molecular Formula: C21H19NO9
• Molecular Weight: 429.38 g/mol
• Exact Mass: 429.11
• IUPAC Name: methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)C3C4C=CC(C(OC(C)=O)OC(C)=O)(O4)C3C2=O)cc1
• InChI: InChI=1S/C21H19NO9/c1-10(23)29-20(30-11(2)24)21-9-8-14(31-21)15-16(21)18(26)22(17(15)25)13-6-4-12(5-7-13)19(27)28-3/h4-9,14-16,20H,1-3H3
• InChIKey: FXCFMWKATNVYPA-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 125.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.38
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?

The IUPAC name of methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (CID 6615653) is methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.

What is the SMILES notation for methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?

The canonical SMILES for methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is COC(=O)c1ccc(N2C(=O)C3C4C=CC(C(OC(C)=O)OC(C)=O)(O4)C3C2=O)cc1.

What is the InChIKey of methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?

The InChIKey is FXCFMWKATNVYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO9/c1-10(23)29-20(30-11(2)24)21-9-8-14(31-21)15-16(21)18(26)22(17(15)25)13-6-4-12(5-7-13)19(27)28-3/h4-9,14-16,20H,1-3H3.

What are the key properties of methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?

methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate has a molecular weight of 429.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is sourced from PubChem (CID 6615653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).