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

C14H22O6S — CID 79900587

IUPAC2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid
SMILESO=C(O)C(C1CCOC2(CCOC2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22O6S/c15-13(16)12(11-2-6-21(17,18)8-11)10-1-4-20-14(7-10)3-5-19-9-14/h10-12H,1-9H2,(H,15,16)
InChIKeyHZSXORITUXIMGE-UHFFFAOYSA-N
MW318.39 g/mol
LogP0.71
Rot. Bonds3

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

2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid (PubChem CID 79900587) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid
PubChem CID79900587
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid
SMILESO=C(O)C(C1CCOC2(CCOC2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22O6S/c15-13(16)12(11-2-6-21(17,18)8-11)10-1-4-20-14(7-10)3-5-19-9-14/h10-12H,1-9H2,(H,15,16)
InChIKeyHZSXORITUXIMGE-UHFFFAOYSA-N
XLogP0.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid?
The IUPAC name of 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid (CID 79900587) is 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid?
The canonical SMILES for 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid is O=C(O)C(C1CCOC2(CCOC2)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid?
The InChIKey is HZSXORITUXIMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S/c15-13(16)12(11-2-6-21(17,18)8-11)10-1-4-20-14(7-10)3-5-19-9-14/h10-12H,1-9H2,(H,15,16).
What are the key properties of 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid?
2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid has a molecular weight of 318.39 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1,1-dioxothiolan-3-yl)acetic acid is sourced from PubChem (CID 79900587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).