1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid

C12H17NO8S — CID 163368490

IUPAC1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCC(C)C(=O)CCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C12H17NO8S/c1-7(2)8(14)4-3-5-11(16)21-13-10(15)6-9(12(13)17)22(18,19)20/h7,9H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyJGRSKMJXFVVQFY-UHFFFAOYSA-N
MW335.33 g/mol
LogP-0.14
Rot. Bonds7

About 1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 163368490) has the molecular formula C12H17NO8S and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID163368490
Molecular FormulaC12H17NO8S
Molecular Weight335.33 g/mol
Exact Mass335.07
IUPAC Name1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCC(C)C(=O)CCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C12H17NO8S/c1-7(2)8(14)4-3-5-11(16)21-13-10(15)6-9(12(13)17)22(18,19)20/h7,9H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyJGRSKMJXFVVQFY-UHFFFAOYSA-N
XLogP-0.14
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
CID 171042206
CID 171042206
1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 175647858
CID 175816716
CID 175816716
1-[4-(9,10-dioxoanthracen-2-yl)oxybutanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 172972778
CID 131864330
CID 131864330
1-[3-(4-methyl-5-oxo-2H-pyrrol-1-yl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 142313807
1-carboniodidoyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126610979
1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 25180752
1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 162702211
2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid
CID 126610907
1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126969233

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 163368490) is 1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid is CC(C)C(=O)CCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is JGRSKMJXFVVQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO8S/c1-7(2)8(14)4-3-5-11(16)21-13-10(15)6-9(12(13)17)22(18,19)20/h7,9H,3-6H2,1-2H3,(H,18,19,20).
What are the key properties of 1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 335.33 g/mol, XLogP of -0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 163368490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).