3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid

C12H20O5S — CID 79911733

IUPAC3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C12H20O5S/c13-11(14)2-8-18(15)10-1-5-17-12(9-10)3-6-16-7-4-12/h10H,1-9H2,(H,13,14)
InChIKeyPPBYJRHCNOPWEN-UHFFFAOYSA-N
MW276.35 g/mol
LogP0.94
Rot. Bonds4

About 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid

3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid (PubChem CID 79911733) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid
PubChem CID79911733
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C12H20O5S/c13-11(14)2-8-18(15)10-1-5-17-12(9-10)3-6-16-7-4-12/h10H,1-9H2,(H,13,14)
InChIKeyPPBYJRHCNOPWEN-UHFFFAOYSA-N
XLogP0.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid
CID 79911642
methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate
CID 79911130
2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 79899396
3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid
CID 107460768
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905063
2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid
CID 79894049
2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid
CID 79912071
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid
CID 81009039
(2R)-2-amino-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 106702805
3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid
CID 79906037
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutanoic acid
CID 79901467
3-[1-(2,6-dioxaspiro[4.5]decan-9-yl)piperidin-4-yl]propanoic acid
CID 79901129

Frequently Asked Questions

What is the IUPAC name of 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid?
The IUPAC name of 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid (CID 79911733) is 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid?
The canonical SMILES for 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid is O=C(O)CCS(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid?
The InChIKey is PPBYJRHCNOPWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c13-11(14)2-8-18(15)10-1-5-17-12(9-10)3-6-16-7-4-12/h10H,1-9H2,(H,13,14).
What are the key properties of 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid?
3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid has a molecular weight of 276.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid is sourced from PubChem (CID 79911733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).