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

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Related Compounds

6-methyl-5-oxaspiro[3.4]octane-6-carboxylic acid
CID 130585368
2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid
CID 130585344
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
methane;5-methyl-2,2-dioxooxathiolane-5-carboxylic acid
CID 87372551
(2R,5R)-2-methyl-5-propan-2-yloxolane-2,5-dicarboxylic acid
CID 7054377
2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid
CID 130488379
methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 66438710
(2R)-2-methyloxetane-2-carboxylic acid
CID 97031044
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]azanium
CID 7059068
N-methyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7452402
3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
CID 129366944
4-methyl-1,1-dioxothian-4-ol
CID 58387715

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).