9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid

C10H16O5S — CID 131461751

IUPAC9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid
SMILESO=C(O)C1CCOC2(CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H16O5S/c11-9(12)8-1-4-15-10(7-8)2-5-16(13,14)6-3-10/h8H,1-7H2,(H,11,12)
InChIKeyIJPWVDLMHYWIQZ-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.44
Rot. Bonds1

About 9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid

9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid (PubChem CID 131461751) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is 9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid.

Molecular Properties

Compound Name9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid
PubChem CID131461751
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid
SMILESO=C(O)C1CCOC2(CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H16O5S/c11-9(12)8-1-4-15-10(7-8)2-5-16(13,14)6-3-10/h8H,1-7H2,(H,11,12)
InChIKeyIJPWVDLMHYWIQZ-UHFFFAOYSA-N
XLogP0.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
cyclopentyl(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913745
3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337903
5-oxaspiro[3.4]octane-2-carboxylic acid
CID 56962178
8-amino-5-oxaspiro[3.5]nonane-2-carboxylic acid
CID 126812350
(1-aminocyclopentyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 116558699
2-hydroxy-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 103451398
6-oxaspiro[4.5]decan-9-yl-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 115787700
(1-aminocyclobutyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116598404
6-azaspiro[2.5]octan-2-yl(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116573069
(2,2-dimethylcyclopropyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 107003969
2-amino-2-methyl-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116560117

Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid?
The IUPAC name of 9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid (CID 131461751) is 9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid.
What is the SMILES notation for 9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid?
The canonical SMILES for 9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid is O=C(O)C1CCOC2(CCS(=O)(=O)CC2)C1.
What is the InChIKey of 9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid?
The InChIKey is IJPWVDLMHYWIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c11-9(12)8-1-4-15-10(7-8)2-5-16(13,14)6-3-10/h8H,1-7H2,(H,11,12).
What are the key properties of 9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid?
9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid is sourced from PubChem (CID 131461751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).