2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid

C9H14O5S — CID 130585385

IUPAC2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid
SMILESCC1(C(=O)O)CCC2(CCS(=O)(=O)C2)O1
InChIInChI=1S/C9H14O5S/c1-8(7(10)11)2-3-9(14-8)4-5-15(12,13)6-9/h2-6H2,1H3,(H,10,11)
InChIKeyCMBYYVUBCFQMAH-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.20
Rot. Bonds1

About 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid

2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid (PubChem CID 130585385) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid
PubChem CID130585385
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid
SMILESCC1(C(=O)O)CCC2(CCS(=O)(=O)C2)O1
InChIInChI=1S/C9H14O5S/c1-8(7(10)11)2-3-9(14-8)4-5-15(12,13)6-9/h2-6H2,1H3,(H,10,11)
InChIKeyCMBYYVUBCFQMAH-UHFFFAOYSA-N
XLogP0.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid?
The IUPAC name of 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid (CID 130585385) is 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid?
The canonical SMILES for 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid is CC1(C(=O)O)CCC2(CCS(=O)(=O)C2)O1.
What is the InChIKey of 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid?
The InChIKey is CMBYYVUBCFQMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-8(7(10)11)2-3-9(14-8)4-5-15(12,13)6-9/h2-6H2,1H3,(H,10,11).
What are the key properties of 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid?
2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid has a molecular weight of 234.27 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid is sourced from PubChem (CID 130585385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).