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

C10H9NO5 — CID 54600607

IUPAC[(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate
SMILESCC(=O)O[C@]12C=C[C@H](O1)[C@@H]1C(=O)NC(=O)[C@@H]12
InChIInChI=1S/C10H9NO5/c1-4(12)15-10-3-2-5(16-10)6-7(10)9(14)11-8(6)13/h2-3,5-7H,1H3,(H,11,13,14)/t5-,6-,7+,10+/m0/s1
InChIKeyFQMOIPDUPLRZEK-CLIVKXMMSA-N
MW223.18 g/mol
LogP-0.90
Rot. Bonds1

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

[(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate (PubChem CID 54600607) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is [(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate
PubChem CID54600607
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name[(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate
SMILESCC(=O)O[C@]12C=C[C@H](O1)[C@@H]1C(=O)NC(=O)[C@@H]12
InChIInChI=1S/C10H9NO5/c1-4(12)15-10-3-2-5(16-10)6-7(10)9(14)11-8(6)13/h2-3,5-7H,1H3,(H,11,13,14)/t5-,6-,7+,10+/m0/s1
InChIKeyFQMOIPDUPLRZEK-CLIVKXMMSA-N
XLogP-0.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate?
The IUPAC name of [(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate (CID 54600607) is [(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate.
What is the SMILES notation for [(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate?
The canonical SMILES for [(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate is CC(=O)O[C@]12C=C[C@H](O1)[C@@H]1C(=O)NC(=O)[C@@H]12.
What is the InChIKey of [(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate?
The InChIKey is FQMOIPDUPLRZEK-CLIVKXMMSA-N. The full InChI is InChI=1S/C10H9NO5/c1-4(12)15-10-3-2-5(16-10)6-7(10)9(14)11-8(6)13/h2-3,5-7H,1H3,(H,11,13,14)/t5-,6-,7+,10+/m0/s1.
What are the key properties of [(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate?
[(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate has a molecular weight of 223.18 g/mol, XLogP of -0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate is sourced from PubChem (CID 54600607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).