3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid

C14H22O5S — CID 102901902

IUPAC3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCC3(CCCC3)O2)CCS(=O)(=O)C1
InChIInChI=1S/C14H22O5S/c15-12(16)13(7-8-20(17,18)10-13)9-11-3-6-14(19-11)4-1-2-5-14/h11H,1-10H2,(H,15,16)
InChIKeyNBBLCYQZSKUUBY-UHFFFAOYSA-N
MW302.39 g/mol
LogP1.76
Rot. Bonds3

About 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid

3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 102901902) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID102901902
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCC3(CCCC3)O2)CCS(=O)(=O)C1
InChIInChI=1S/C14H22O5S/c15-12(16)13(7-8-20(17,18)10-13)9-11-3-6-14(19-11)4-1-2-5-14/h11H,1-10H2,(H,15,16)
InChIKeyNBBLCYQZSKUUBY-UHFFFAOYSA-N
XLogP1.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid with MolForge

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Related Compounds

3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid
CID 102899338
3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 102899318
3-(1-oxaspiro[4.5]decan-2-ylmethyl)piperidine-3-carboxylic acid
CID 102899317
2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid
CID 102901904
[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclooctyl]methanamine
CID 102901881
[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclohexyl]methanamine
CID 102900287
1-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutane-1-carboxylic acid
CID 116522822
1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid
CID 115337961
1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
CID 115337894
2-[[1-(bromomethyl)cyclopentyl]methyl]-1-oxaspiro[4.5]decane
CID 102902158
2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane
CID 102902155
3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337903

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid (CID 102901902) is 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(CC2CCC3(CCCC3)O2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is NBBLCYQZSKUUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c15-12(16)13(7-8-20(17,18)10-13)9-11-3-6-14(19-11)4-1-2-5-14/h11H,1-10H2,(H,15,16).
What are the key properties of 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 302.39 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 102901902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).