(3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C13H17NO3 — CID 102358371

IUPAC(3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C)=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H17NO3/c1-7(2)5-6-14-12(15)10-8-3-4-9(17-8)11(10)13(14)16/h5,8-11H,3-4,6H2,1-2H3/t8-,9+,10-,11+
InChIKeySUCJQBBWSUVBLF-DTIDVZRVSA-N
MW235.28 g/mol
LogP1.12
Rot. Bonds2

About (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 102358371) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID102358371
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C)=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H17NO3/c1-7(2)5-6-14-12(15)10-8-3-4-9(17-8)11(10)13(14)16/h5,8-11H,3-4,6H2,1-2H3/t8-,9+,10-,11+
InChIKeySUCJQBBWSUVBLF-DTIDVZRVSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-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 (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 102358371) is (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CC(C)=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is SUCJQBBWSUVBLF-DTIDVZRVSA-N. The full InChI is InChI=1S/C13H17NO3/c1-7(2)5-6-14-12(15)10-8-3-4-9(17-8)11(10)13(14)16/h5,8-11H,3-4,6H2,1-2H3/t8-,9+,10-,11+.
What are the key properties of (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 235.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 102358371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).