(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C11H15NO3 — CID 10899845

IUPAC(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2[C@@H](CCO)C=CC[C@H]2C1=O
InChIInChI=1S/C11H15NO3/c1-12-10(14)8-4-2-3-7(5-6-13)9(8)11(12)15/h2-3,7-9,13H,4-6H2,1H3/t7-,8-,9+/m1/s1
InChIKeyMLRKBJVIEPWAHS-HLTSFMKQSA-N
MW209.24 g/mol
LogP0.18
Rot. Bonds2

About (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 10899845) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID10899845
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2[C@@H](CCO)C=CC[C@H]2C1=O
InChIInChI=1S/C11H15NO3/c1-12-10(14)8-4-2-3-7(5-6-13)9(8)11(12)15/h2-3,7-9,13H,4-6H2,1H3/t7-,8-,9+/m1/s1
InChIKeyMLRKBJVIEPWAHS-HLTSFMKQSA-N
XLogP0.18
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 ≤ 50.18
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'}

Analyze (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3S,3aR,7S,7aS)-3-ethoxy-7-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 21725610
(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134858456
(3aS,4R,7aS)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5325739
(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10493798
(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10637330
2-(6-Hydroxyhexyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 20386310
2-(2-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid
CID 20726571
Methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate
CID 20726578
2-Methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59962360
4-(2-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 69632058
2-(1-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 70288481
7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 141055001

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 10899845) is (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN1C(=O)[C@H]2[C@@H](CCO)C=CC[C@H]2C1=O.
What is the InChIKey of (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MLRKBJVIEPWAHS-HLTSFMKQSA-N. The full InChI is InChI=1S/C11H15NO3/c1-12-10(14)8-4-2-3-7(5-6-13)9(8)11(12)15/h2-3,7-9,13H,4-6H2,1H3/t7-,8-,9+/m1/s1.
What are the key properties of (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 209.24 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 10899845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).