3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid

C14H22O5S2 — CID 115337933

IUPAC3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSCC3)C2)CCS(=O)(=O)C1
InChIInChI=1S/C14H22O5S2/c15-12(16)14(4-8-21(17,18)10-14)11-1-5-19-13(9-11)2-6-20-7-3-13/h11H,1-10H2,(H,15,16)
InChIKeyDFIKJGPGSRLFPO-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.57
Rot. Bonds2

About 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid

3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 115337933) has the molecular formula C14H22O5S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID115337933
Molecular FormulaC14H22O5S2
Molecular Weight334.46 g/mol
Exact Mass334.09
IUPAC Name3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSCC3)C2)CCS(=O)(=O)C1
InChIInChI=1S/C14H22O5S2/c15-12(16)14(4-8-21(17,18)10-14)11-1-5-19-13(9-11)2-6-20-7-3-13/h11H,1-10H2,(H,15,16)
InChIKeyDFIKJGPGSRLFPO-UHFFFAOYSA-N
XLogP1.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337903
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
CID 79907917
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid
CID 79902944
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980
4,4-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79912723
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79913520
(1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 115336503
9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid
CID 131461751
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
3-(5-oxaspiro[3.5]nonan-8-yl)oxane-3-carboxylic acid
CID 103739463
2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid
CID 79911642

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid (CID 115337933) is 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(C2CCOC3(CCSCC3)C2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is DFIKJGPGSRLFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S2/c15-12(16)14(4-8-21(17,18)10-14)11-1-5-19-13(9-11)2-6-20-7-3-13/h11H,1-10H2,(H,15,16).
What are the key properties of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid?
3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 115337933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).