(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

C11H15NO3 — CID 57329903

IUPAC(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)[C@@]2(C)[C@@H]3CC[C@H](O3)[C@@]2(C)C1=O
InChIInChI=1S/C11H15NO3/c1-10-6-4-5-7(15-6)11(10,2)9(14)12(3)8(10)13/h6-7H,4-5H2,1-3H3/t6-,7-,10-,11+/m0/s1
InChIKeyWUQNOBSCYAIJIH-AGNRWKBWSA-N
MW209.24 g/mol
LogP0.56
Rot. Bonds

About (3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 57329903) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID57329903
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)[C@@]2(C)[C@@H]3CC[C@H](O3)[C@@]2(C)C1=O
InChIInChI=1S/C11H15NO3/c1-10-6-4-5-7(15-6)11(10,2)9(14)12(3)8(10)13/h6-7H,4-5H2,1-3H3/t6-,7-,10-,11+/m0/s1
InChIKeyWUQNOBSCYAIJIH-AGNRWKBWSA-N
XLogP0.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 57329903) is (3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is CN1C(=O)[C@@]2(C)[C@@H]3CC[C@H](O3)[C@@]2(C)C1=O.
What is the InChIKey of (3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is WUQNOBSCYAIJIH-AGNRWKBWSA-N. The full InChI is InChI=1S/C11H15NO3/c1-10-6-4-5-7(15-6)11(10,2)9(14)12(3)8(10)13/h6-7H,4-5H2,1-3H3/t6-,7-,10-,11+/m0/s1.
What are the key properties of (3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 209.24 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 57329903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).