2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

C11H15NO4 — CID 121264047

IUPAC2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCON1C(=O)C2(C)C3CCC(O3)C2(C)C1=O
InChIInChI=1S/C11H15NO4/c1-10-6-4-5-7(16-6)11(10,2)9(14)12(15-3)8(10)13/h6-7H,4-5H2,1-3H3
InChIKeyATDIYCFEXKBEGJ-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.49
Rot. Bonds1

About 2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 121264047) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID121264047
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCON1C(=O)C2(C)C3CCC(O3)C2(C)C1=O
InChIInChI=1S/C11H15NO4/c1-10-6-4-5-7(16-6)11(10,2)9(14)12(15-3)8(10)13/h6-7H,4-5H2,1-3H3
InChIKeyATDIYCFEXKBEGJ-UHFFFAOYSA-N
XLogP0.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 57329903
(3aS,4R,7S,7aR)-2-[3-[(3aS,4R,7S,7aR)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 102145861
(3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 71050498
(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 91586790
(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 11243162
(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 134143387
(1R,2S,6R,7S)-5-hydroxy-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 137387961
(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86676020
(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 134146563
2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde
CID 89017782
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
1-methoxy-2,2,8,8-tetramethylazocan-5-one
CID 122680753

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 121264047) is 2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is CON1C(=O)C2(C)C3CCC(O3)C2(C)C1=O.
What is the InChIKey of 2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ATDIYCFEXKBEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-10-6-4-5-7(16-6)11(10,2)9(14)12(15-3)8(10)13/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 225.24 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 121264047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).