3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid

C13H22O6S — CID 79906037

IUPAC3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22O6S/c1-10(8-12(14)15)20(16,17)11-2-5-19-13(9-11)3-6-18-7-4-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeySBVFQUAAMNBADL-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.99
Rot. Bonds4

About 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid

3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid (PubChem CID 79906037) has the molecular formula C13H22O6S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid
PubChem CID79906037
Molecular FormulaC13H22O6S
Molecular Weight306.38 g/mol
Exact Mass306.11
IUPAC Name3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22O6S/c1-10(8-12(14)15)20(16,17)11-2-5-19-13(9-11)3-6-18-7-4-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeySBVFQUAAMNBADL-UHFFFAOYSA-N
XLogP0.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid
CID 79905814
2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)propan-1-amine
CID 81187744
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid
CID 81009039
2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 79899396
2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid
CID 79906251
(2R)-2-amino-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 106702805
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)-2-methylpropan-1-amine
CID 81198498
3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid
CID 114621388
2-[2,6-dioxaspiro[4.5]decan-9-yl(propan-2-yl)amino]acetic acid
CID 79894733
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-hydroxypentan-1-one
CID 103453831
(2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid
CID 106442856
2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid
CID 79894049

Frequently Asked Questions

What is the IUPAC name of 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid?
The IUPAC name of 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid (CID 79906037) is 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid.
What is the SMILES notation for 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid?
The canonical SMILES for 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid is CC(CC(=O)O)S(=O)(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid?
The InChIKey is SBVFQUAAMNBADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6S/c1-10(8-12(14)15)20(16,17)11-2-5-19-13(9-11)3-6-18-7-4-13/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid?
3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid is sourced from PubChem (CID 79906037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).