3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid

C14H22O5S — CID 115337903

IUPAC3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCCC3)C2)CCS(=O)(=O)C1
InChIInChI=1S/C14H22O5S/c15-12(16)14(6-8-20(17,18)10-14)11-3-7-19-13(9-11)4-1-2-5-13/h11H,1-10H2,(H,15,16)
InChIKeyPWKKRFJLHCEDJB-UHFFFAOYSA-N
MW302.39 g/mol
LogP1.62
Rot. Bonds2

About 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid

3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 115337903) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID115337903
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCCC3)C2)CCS(=O)(=O)C1
InChIInChI=1S/C14H22O5S/c15-12(16)14(6-8-20(17,18)10-14)11-3-7-19-13(9-11)4-1-2-5-13/h11H,1-10H2,(H,15,16)
InChIKeyPWKKRFJLHCEDJB-UHFFFAOYSA-N
XLogP1.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid with MolForge

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Related Compounds

3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337933
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980
3-(5-oxaspiro[3.5]nonan-8-yl)oxane-3-carboxylic acid
CID 103739463
3-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)cyclohexane-1-carboxylic acid
CID 79923331
9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid
CID 131461751
1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid
CID 103575080
1-(1-oxaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79900915
1-(6-oxaspiro[4.5]decan-9-yl)cyclobutan-1-ol
CID 79912854
3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337859
1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
CID 79907917
2-(5-oxaspiro[3.5]nonan-8-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79922421

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid (CID 115337903) is 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(C2CCOC3(CCCC3)C2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is PWKKRFJLHCEDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c15-12(16)14(6-8-20(17,18)10-14)11-3-7-19-13(9-11)4-1-2-5-13/h11H,1-10H2,(H,15,16).
What are the key properties of 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid?
3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 302.39 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 115337903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).