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

C10H16O6S — CID 79425724

IUPAC4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCOCC1
InChIInChI=1S/C10H16O6S/c11-8-6-17(14,15)5-7(8)10(9(12)13)1-3-16-4-2-10/h7-8,11H,1-6H2,(H,12,13)
InChIKeyCYRDLMJSFYJOSN-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.73
Rot. Bonds2

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

4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid (PubChem CID 79425724) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid
PubChem CID79425724
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCOCC1
InChIInChI=1S/C10H16O6S/c11-8-6-17(14,15)5-7(8)10(9(12)13)1-3-16-4-2-10/h7-8,11H,1-6H2,(H,12,13)
InChIKeyCYRDLMJSFYJOSN-UHFFFAOYSA-N
XLogP-0.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
CID 54957712
4-(1,1-Dioxo-1lambda6-thiolan-3-yl)oxane-4-carboxylic acid
CID 62905767
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid
CID 79425469
2-Ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid
CID 79425590
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid
CID 79426128
3-(4-Hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
CID 79426136
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid
CID 83137356
3-(4-Hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 103719489
Diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
CID 103972993
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid
CID 103973465
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid
CID 103973478
2-Ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid
CID 103974112

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid (CID 79425724) is 4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid is O=C(O)C1(C2CS(=O)(=O)CC2O)CCOCC1.
What is the InChIKey of 4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid?
The InChIKey is CYRDLMJSFYJOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S/c11-8-6-17(14,15)5-7(8)10(9(12)13)1-3-16-4-2-10/h7-8,11H,1-6H2,(H,12,13).
What are the key properties of 4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid?
4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 79425724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).