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

C11H13NO4 — CID 89448370

IUPAC(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C11H13NO4/c1-15-5-4-12-10(13)8-6-2-3-7(16-6)9(8)11(12)14/h2-3,6-9H,4-5H2,1H3/t6-,7+,8-,9+
InChIKeyIKDZHBHELGGFCH-SPJNRGJMSA-N
MW223.23 g/mol
LogP-0.43
Rot. Bonds3

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

(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 89448370) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID89448370
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C11H13NO4/c1-15-5-4-12-10(13)8-6-2-3-7(16-6)9(8)11(12)14/h2-3,6-9H,4-5H2,1H3/t6-,7+,8-,9+
InChIKeyIKDZHBHELGGFCH-SPJNRGJMSA-N
XLogP-0.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.43
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,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 89448370) is (3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is IKDZHBHELGGFCH-SPJNRGJMSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-5-4-12-10(13)8-6-2-3-7(16-6)9(8)11(12)14/h2-3,6-9H,4-5H2,1H3/t6-,7+,8-,9+.
What are the key properties of (3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 223.23 g/mol, XLogP of -0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 89448370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).