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

C10H16O6S — CID 103719489

IUPAC3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCCOC1
InChIInChI=1S/C10H16O6S/c11-8-5-17(14,15)4-7(8)10(9(12)13)2-1-3-16-6-10/h7-8,11H,1-6H2,(H,12,13)
InChIKeyWFUPSJVARHDNHT-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.73
Rot. Bonds2

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

3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid (PubChem CID 103719489) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
PubChem CID103719489
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CCCOC1
InChIInChI=1S/C10H16O6S/c11-8-5-17(14,15)4-7(8)10(9(12)13)2-1-3-16-6-10/h7-8,11H,1-6H2,(H,12,13)
InChIKeyWFUPSJVARHDNHT-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

3-(1,1-Dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 63013988
2-(1,1-Dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid
CID 79418998
2-(1,1-Dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid
CID 79419083
4-(4-Hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid
CID 79425724
3-(4-Hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
CID 79426136
2-(1,1-Dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid
CID 79426177
Diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
CID 103972993
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid
CID 103973444
2-(1,1-Dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973447
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid
CID 103973453
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid
CID 103973454
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid
CID 103973455

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid?
The IUPAC name of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid (CID 103719489) is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid?
The canonical SMILES for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid is O=C(O)C1(C2CS(=O)(=O)CC2O)CCCOC1.
What is the InChIKey of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid?
The InChIKey is WFUPSJVARHDNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S/c11-8-5-17(14,15)4-7(8)10(9(12)13)2-1-3-16-6-10/h7-8,11H,1-6H2,(H,12,13).
What are the key properties of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid?
3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-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 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid is sourced from PubChem (CID 103719489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).