3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid

C13H20O4S — CID 79902944

IUPAC3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSC3)C2)CCOC1
InChIInChI=1S/C13H20O4S/c14-11(15)13(2-5-16-8-13)10-1-4-17-12(7-10)3-6-18-9-12/h10H,1-9H2,(H,14,15)
InChIKeyODDKNFZBVJKKKO-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.78
Rot. Bonds2

About 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid

3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid (PubChem CID 79902944) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid
PubChem CID79902944
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSC3)C2)CCOC1
InChIInChI=1S/C13H20O4S/c14-11(15)13(2-5-16-8-13)10-1-4-17-12(7-10)3-6-18-9-12/h10H,1-9H2,(H,14,15)
InChIKeyODDKNFZBVJKKKO-UHFFFAOYSA-N
XLogP1.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-oxaspiro[3.5]nonan-8-yl)oxane-3-carboxylic acid
CID 103739463
3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxan-4-ol
CID 114240710
3-(oxolan-3-yl)oxolane-3-carboxylic acid
CID 79426025
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopentan-1-ol
CID 79913501
3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337933
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
CID 79907917
4-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxepan-4-amine
CID 79912993
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 79906886
9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 116540212
1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol
CID 115401248
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4-propan-2-ylcyclohexan-1-ol
CID 79900652
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid (CID 79902944) is 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid is O=C(O)C1(C2CCOC3(CCSC3)C2)CCOC1.
What is the InChIKey of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid?
The InChIKey is ODDKNFZBVJKKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c14-11(15)13(2-5-16-8-13)10-1-4-17-12(7-10)3-6-18-9-12/h10H,1-9H2,(H,14,15).
What are the key properties of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid?
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 79902944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).