4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate

C15H13NO7 — CID 139468635

IUPAC4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(=O)C2c3ccc(o3)[C@H]2C1=O
InChIInChI=1S/C15H13NO7/c1-21-10(17)4-5-11(18)22-7-6-16-14(19)12-8-2-3-9(23-8)13(12)15(16)20/h2-5,12-13H,6-7H2,1H3/b5-4+/t12-,13?/m1/s1
InChIKeyVEIIOABATWCJDT-MONITJSVSA-N
MW319.27 g/mol
LogP0.10
Rot. Bonds5

About 4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 139468635) has the molecular formula C15H13NO7 and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID139468635
Molecular FormulaC15H13NO7
Molecular Weight319.27 g/mol
Exact Mass319.07
IUPAC Name4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(=O)C2c3ccc(o3)[C@H]2C1=O
InChIInChI=1S/C15H13NO7/c1-21-10(17)4-5-11(18)22-7-6-16-14(19)12-8-2-3-9(23-8)13(12)15(16)20/h2-5,12-13H,6-7H2,1H3/b5-4+/t12-,13?/m1/s1
InChIKeyVEIIOABATWCJDT-MONITJSVSA-N
XLogP0.10
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate (CID 139468635) is 4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1C(=O)C2c3ccc(o3)[C@H]2C1=O.
What is the InChIKey of 4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is VEIIOABATWCJDT-MONITJSVSA-N. The full InChI is InChI=1S/C15H13NO7/c1-21-10(17)4-5-11(18)22-7-6-16-14(19)12-8-2-3-9(23-8)13(12)15(16)20/h2-5,12-13H,6-7H2,1H3/b5-4+/t12-,13?/m1/s1.
What are the key properties of 4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 319.27 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 139468635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).