2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid

C14H9NO7 — CID 124537439

IUPAC2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C1CC[C@H](N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)O1
InChIInChI=1S/C14H9NO7/c16-10-4-3-9(14(21)22-10)15-11(17)7-2-1-6(13(19)20)5-8(7)12(15)18/h1-2,5,9H,3-4H2,(H,19,20)/t9-/m0/s1
InChIKeyPBXCCYLWUUIAMA-VIFPVBQESA-N
MW303.23 g/mol
LogP0.21
Rot. Bonds2

About 2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 124537439) has the molecular formula C14H9NO7 and a molecular weight of 303.23 g/mol. Its IUPAC name is 2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID124537439
Molecular FormulaC14H9NO7
Molecular Weight303.23 g/mol
Exact Mass303.04
IUPAC Name2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C1CC[C@H](N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)O1
InChIInChI=1S/C14H9NO7/c16-10-4-3-9(14(21)22-10)15-11(17)7-2-1-6(13(19)20)5-8(7)12(15)18/h1-2,5,9H,3-4H2,(H,19,20)/t9-/m0/s1
InChIKeyPBXCCYLWUUIAMA-VIFPVBQESA-N
XLogP0.21
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 62359996
2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 51887690
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
2-(2-cyclopentylethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 60919511
4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 166426937
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
CID 161197448
1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid
CID 43616140
3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione
CID 153133719
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 139199918
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid (CID 124537439) is 2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid is O=C1CC[C@H](N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)O1.
What is the InChIKey of 2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is PBXCCYLWUUIAMA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H9NO7/c16-10-4-3-9(14(21)22-10)15-11(17)7-2-1-6(13(19)20)5-8(7)12(15)18/h1-2,5,9H,3-4H2,(H,19,20)/t9-/m0/s1.
What are the key properties of 2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 303.23 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 124537439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).