3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid

C12H20O6S — CID 79905814

IUPAC3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)C1CCOC2(CCOC2)C1
InChIInChI=1S/C12H20O6S/c1-9(6-11(13)14)19(15,16)10-2-4-18-12(7-10)3-5-17-8-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyWOHPDWDPIXBJBT-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.60
Rot. Bonds4

About 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid

3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid (PubChem CID 79905814) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid
PubChem CID79905814
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)C1CCOC2(CCOC2)C1
InChIInChI=1S/C12H20O6S/c1-9(6-11(13)14)19(15,16)10-2-4-18-12(7-10)3-5-17-8-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyWOHPDWDPIXBJBT-UHFFFAOYSA-N
XLogP0.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid
CID 79906037
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)-2-methylpropan-1-amine
CID 81198498
2-[2,6-dioxaspiro[4.5]decan-9-yl(propan-2-yl)amino]acetic acid
CID 79894733
2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)propan-1-amine
CID 81187744
(2R)-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)propanoic acid
CID 104875352
methyl 2-amino-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetate
CID 79905755
2-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylbutan-1-one
CID 116548972
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methylpentan-1-one
CID 79913667
2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-4-methylpentanoic acid
CID 79894126
3-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylbutanoic acid
CID 114621388
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905063
4-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methylpentan-2-one
CID 79923487

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid?
The IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid (CID 79905814) is 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid.
What is the SMILES notation for 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid?
The canonical SMILES for 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid is CC(CC(=O)O)S(=O)(=O)C1CCOC2(CCOC2)C1.
What is the InChIKey of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid?
The InChIKey is WOHPDWDPIXBJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-9(6-11(13)14)19(15,16)10-2-4-18-12(7-10)3-5-17-8-12/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid?
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid has a molecular weight of 292.35 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid is sourced from PubChem (CID 79905814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).