2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione

C16H17NO4 — CID 58273111

IUPAC2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H]1CC(=O)O[C@H](CCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C16H17NO4/c1-10-8-11(21-14(18)9-10)6-7-17-15(19)12-4-2-3-5-13(12)16(17)20/h2-5,10-11H,6-9H2,1H3/t10-,11+/m0/s1
InChIKeyRQENTHJOCRJSCQ-WDEREUQCSA-N
MW287.31 g/mol
LogP2.01
Rot. Bonds3

About 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione

2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 58273111) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione
PubChem CID58273111
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H]1CC(=O)O[C@H](CCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C16H17NO4/c1-10-8-11(21-14(18)9-10)6-7-17-15(19)12-4-2-3-5-13(12)16(17)20/h2-5,10-11H,6-9H2,1H3/t10-,11+/m0/s1
InChIKeyRQENTHJOCRJSCQ-WDEREUQCSA-N
XLogP2.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione
CID 25211441
(4R,6R)-6-(2-hydroxyethyl)-4-methyloxan-2-one
CID 44603863
2-[2-[(2S,4R,6S)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione
CID 25211439
6-(hydroxymethyl)-4-methyloxan-2-one
CID 14520546
(4R)-6-(hydroxymethyl)-4-methyloxan-2-one
CID 58858610
2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
CID 15410507
2-[2-(4-methylpiperidin-1-yl)ethyl]isoindole-1,3-dione
CID 8557612
2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione
CID 59938130
2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione
CID 90392502
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione
CID 102215023
2-ethylisoindole-1,3-dione;2-methyloxirane
CID 160821291

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione (CID 58273111) is 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione is C[C@@H]1CC(=O)O[C@H](CCN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is RQENTHJOCRJSCQ-WDEREUQCSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-8-11(21-14(18)9-10)6-7-17-15(19)12-4-2-3-5-13(12)16(17)20/h2-5,10-11H,6-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 287.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 58273111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).