2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid

C14H22O5S — CID 79901713

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid
SMILESO=C(O)C(C1CCOC2(CCC2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22O5S/c15-13(16)12(11-3-7-20(17,18)9-11)10-2-6-19-14(8-10)4-1-5-14/h10-12H,1-9H2,(H,15,16)
InChIKeyIOMOCLNJHGJRPZ-UHFFFAOYSA-N
MW302.39 g/mol
LogP1.47
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid

2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid (PubChem CID 79901713) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid
PubChem CID79901713
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid
SMILESO=C(O)C(C1CCOC2(CCC2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22O5S/c15-13(16)12(11-3-7-20(17,18)9-11)10-2-6-19-14(8-10)4-1-5-14/h10-12H,1-9H2,(H,15,16)
InChIKeyIOMOCLNJHGJRPZ-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid (CID 79901713) is 2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid is O=C(O)C(C1CCOC2(CCC2)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid?
The InChIKey is IOMOCLNJHGJRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c15-13(16)12(11-3-7-20(17,18)9-11)10-2-6-19-14(8-10)4-1-5-14/h10-12H,1-9H2,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid?
2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid has a molecular weight of 302.39 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-(5-oxaspiro[3.5]nonan-8-yl)acetic acid is sourced from PubChem (CID 79901713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).