(3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

C11H15NO3 — CID 6949412

IUPAC(3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC[C@@]12CC=CC[C@@H]1C(=O)N(CCO)C2=O
InChIInChI=1S/C11H15NO3/c1-11-5-3-2-4-8(11)9(14)12(6-7-13)10(11)15/h2-3,8,13H,4-7H2,1H3/t8-,11-/m1/s1
InChIKeyFJLUQXLMDPZNLS-LDYMZIIASA-N
MW209.24 g/mol
LogP0.32
Rot. Bonds2

About (3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

(3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6949412) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID6949412
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC[C@@]12CC=CC[C@@H]1C(=O)N(CCO)C2=O
InChIInChI=1S/C11H15NO3/c1-11-5-3-2-4-8(11)9(14)12(6-7-13)10(11)15/h2-3,8,13H,4-7H2,1H3/t8-,11-/m1/s1
InChIKeyFJLUQXLMDPZNLS-LDYMZIIASA-N
XLogP0.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6949412) is (3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is C[C@@]12CC=CC[C@@H]1C(=O)N(CCO)C2=O.
What is the InChIKey of (3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is FJLUQXLMDPZNLS-LDYMZIIASA-N. The full InChI is InChI=1S/C11H15NO3/c1-11-5-3-2-4-8(11)9(14)12(6-7-13)10(11)15/h2-3,8,13H,4-7H2,1H3/t8-,11-/m1/s1.
What are the key properties of (3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
(3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 209.24 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(2-hydroxyethyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6949412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).