(1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

C17H18N2O6 — CID 98535287

IUPAC(1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESO=C1[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C(=O)N1CN1C(=O)[C@H]2C[C@H]3O[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C17H18N2O6/c20-14-6-1-10-11(24-10)2-7(6)15(21)18(14)5-19-16(22)8-3-12-13(25-12)4-9(8)17(19)23/h6-13H,1-5H2/t6-,7+,8-,9+,10-,11-,12-,13+/m1/s1
InChIKeyHCTKFIVBWHHQBK-NBJMNMEVSA-N
MW346.34 g/mol
LogP-0.73
Rot. Bonds2

About (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

(1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 98535287) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name(1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID98535287
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESO=C1[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C(=O)N1CN1C(=O)[C@H]2C[C@H]3O[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C17H18N2O6/c20-14-6-1-10-11(24-10)2-7(6)15(21)18(14)5-19-16(22)8-3-12-13(25-12)4-9(8)17(19)23/h6-13H,1-5H2/t6-,7+,8-,9+,10-,11-,12-,13+/m1/s1
InChIKeyHCTKFIVBWHHQBK-NBJMNMEVSA-N
XLogP-0.73
TPSA99.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 98535287) is (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is O=C1[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C(=O)N1CN1C(=O)[C@H]2C[C@H]3O[C@@H]3C[C@H]2C1=O.
What is the InChIKey of (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is HCTKFIVBWHHQBK-NBJMNMEVSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-14-6-1-10-11(24-10)2-7(6)15(21)18(14)5-19-16(22)8-3-12-13(25-12)4-9(8)17(19)23/h6-13H,1-5H2/t6-,7+,8-,9+,10-,11-,12-,13+/m1/s1.
What are the key properties of (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
(1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 346.34 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2aS,5aR,6aR)-4-[[(1aR,2aR,5aS,6aR)-3,5-dioxo-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindol-4-yl]methyl]-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 98535287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).