2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid

C15H24O5S — CID 79900585

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid
SMILESO=C(O)C(C1CCOC2(CCCC2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H24O5S/c16-14(17)13(12-4-8-21(18,19)10-12)11-3-7-20-15(9-11)5-1-2-6-15/h11-13H,1-10H2,(H,16,17)
InChIKeyIJHVXBJJZVUWOT-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.86
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid

2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid (PubChem CID 79900585) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid
PubChem CID79900585
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid
SMILESO=C(O)C(C1CCOC2(CCCC2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H24O5S/c16-14(17)13(12-4-8-21(18,19)10-12)11-3-7-20-15(9-11)5-1-2-6-15/h11-13H,1-10H2,(H,16,17)
InChIKeyIJHVXBJJZVUWOT-UHFFFAOYSA-N
XLogP1.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.86
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-(6-oxaspiro[4.5]decan-9-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid (CID 79900585) is 2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid is O=C(O)C(C1CCOC2(CCCC2)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid?
The InChIKey is IJHVXBJJZVUWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5S/c16-14(17)13(12-4-8-21(18,19)10-12)11-3-7-20-15(9-11)5-1-2-6-15/h11-13H,1-10H2,(H,16,17).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid?
2-(1,1-dioxothiolan-3-yl)-2-(6-oxaspiro[4.5]decan-9-yl)acetic acid has a molecular weight of 316.42 g/mol, XLogP of 1.86, 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-(6-oxaspiro[4.5]decan-9-yl)acetic acid is sourced from PubChem (CID 79900585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).