2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione

C15H17NO4 — CID 59923990

IUPAC2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
SMILESCC(=O)[C@@H](C)[C@H](O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO4/c1-9(10(2)17)13(18)7-8-16-14(19)11-5-3-4-6-12(11)15(16)20/h3-6,9,13,18H,7-8H2,1-2H3/t9-,13-/m1/s1
InChIKeyGLXKBXHECMYBHC-NOZJJQNGSA-N
MW275.30 g/mol
LogP1.26
Rot. Bonds5

About 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione

2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione (PubChem CID 59923990) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
PubChem CID59923990
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
SMILESCC(=O)[C@@H](C)[C@H](O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO4/c1-9(10(2)17)13(18)7-8-16-14(19)11-5-3-4-6-12(11)15(16)20/h3-6,9,13,18H,7-8H2,1-2H3/t9-,13-/m1/s1
InChIKeyGLXKBXHECMYBHC-NOZJJQNGSA-N
XLogP1.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 139039322
2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
CID 89147876
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(3R)-3-piperidin-4-ylbutyl]isoindole-1,3-dione
CID 70929216
propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 133080817
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate
CID 69480127
2-(7-hydroxy-3,7-dimethyloctyl)isoindole-1,3-dione
CID 132513364
2-(3-hydroxy-4-nitrobutyl)isoindole-1,3-dione
CID 2946072
2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione
CID 899214

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione (CID 59923990) is 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione is CC(=O)[C@@H](C)[C@H](O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione?
The InChIKey is GLXKBXHECMYBHC-NOZJJQNGSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(10(2)17)13(18)7-8-16-14(19)11-5-3-4-6-12(11)15(16)20/h3-6,9,13,18H,7-8H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione?
2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione has a molecular weight of 275.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione is sourced from PubChem (CID 59923990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).