1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid

C11H16O6S — CID 103575078

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCCCC1=O
InChIInChI=1S/C11H16O6S/c12-8-6-18(16,17)5-7(8)11(10(14)15)4-2-1-3-9(11)13/h7-8,12H,1-6H2,(H,14,15)
InChIKeyZIHMOGYRHRPKEB-UHFFFAOYSA-N
MW276.31 g/mol
LogP-0.39
Rot. Bonds2

About 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid

1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103575078) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid
PubChem CID103575078
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCCCC1=O
InChIInChI=1S/C11H16O6S/c12-8-6-18(16,17)5-7(8)11(10(14)15)4-2-1-3-9(11)13/h7-8,12H,1-6H2,(H,14,15)
InChIKeyZIHMOGYRHRPKEB-UHFFFAOYSA-N
XLogP-0.39
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-2-oxocyclohexane-1-carboxylic acid
CID 103574854
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylcyclohexane-1-carboxylic acid
CID 79425853
2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid
CID 79428307
1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid
CID 103575080
1-fluoro-2-oxocyclohexane-1-carboxylic acid
CID 19783079
2,2-dimethylcyclohexan-1-one;propanoic acid
CID 70117547
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
1-methyl-2-oxocycloheptane-1-carboxylic acid
CID 19704452
2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid
CID 24879605
4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol
CID 114277576
(6S)-11-hydroxyspiro[5.5]undecan-5-one
CID 157212438
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid (CID 103575078) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid is O=C(O)C1(C2CS(=O)(=O)CC2O)CCCCC1=O.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is ZIHMOGYRHRPKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S/c12-8-6-18(16,17)5-7(8)11(10(14)15)4-2-1-3-9(11)13/h7-8,12H,1-6H2,(H,14,15).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103575078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).