(3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C13H17NO4 — CID 124825750

IUPAC(3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C)CCON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C13H17NO4/c1-7(2)5-6-17-14-12(15)10-8-3-4-9(18-8)11(10)13(14)16/h3-4,7-11H,5-6H2,1-2H3/t8-,9-,10-,11+/m1/s1
InChIKeyOOVTXBXXEMGLGO-DBIOUOCHSA-N
MW251.28 g/mol
LogP0.90
Rot. Bonds4

About (3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 124825750) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID124825750
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C)CCON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C13H17NO4/c1-7(2)5-6-17-14-12(15)10-8-3-4-9(18-8)11(10)13(14)16/h3-4,7-11H,5-6H2,1-2H3/t8-,9-,10-,11+/m1/s1
InChIKeyOOVTXBXXEMGLGO-DBIOUOCHSA-N
XLogP0.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 124825750) is (3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CC(C)CCON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1.
What is the InChIKey of (3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is OOVTXBXXEMGLGO-DBIOUOCHSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7(2)5-6-17-14-12(15)10-8-3-4-9(18-8)11(10)13(14)16/h3-4,7-11H,5-6H2,1-2H3/t8-,9-,10-,11+/m1/s1.
What are the key properties of (3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 251.28 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 124825750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).