3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid

C24H36O9S2 — CID 67861459

IUPAC3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid
SMILESCCC(=O)O.CCCc1c(OCC(O)CSCC2COC(CCC(=O)O)S2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H30O7S2.C3H6O2/c1-3-4-17-18(6-5-16(13(2)22)21(17)26)27-9-14(23)11-29-12-15-10-28-20(30-15)8-7-19(24)25;1-2-3(4)5/h5-6,14-15,20,23,26H,3-4,7-12H2,1-2H3,(H,24,25);2H2,1H3,(H,4,5)
InChIKeyWWWAALQOOYXLKG-UHFFFAOYSA-N
MW532.68 g/mol
LogP3.82
Rot. Bonds14

About 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid

3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid (PubChem CID 67861459) has the molecular formula C24H36O9S2 and a molecular weight of 532.68 g/mol. Its IUPAC name is 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid
PubChem CID67861459
Molecular FormulaC24H36O9S2
Molecular Weight532.68 g/mol
Exact Mass532.18
IUPAC Name3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid
SMILESCCC(=O)O.CCCc1c(OCC(O)CSCC2COC(CCC(=O)O)S2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H30O7S2.C3H6O2/c1-3-4-17-18(6-5-16(13(2)22)21(17)26)27-9-14(23)11-29-12-15-10-28-20(30-15)8-7-19(24)25;1-2-3(4)5/h5-6,14-15,20,23,26H,3-4,7-12H2,1-2H3,(H,24,25);2H2,1H3,(H,4,5)
InChIKeyWWWAALQOOYXLKG-UHFFFAOYSA-N
XLogP3.82
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid?
The IUPAC name of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid (CID 67861459) is 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid is CCC(=O)O.CCCc1c(OCC(O)CSCC2COC(CCC(=O)O)S2)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid?
The InChIKey is WWWAALQOOYXLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O7S2.C3H6O2/c1-3-4-17-18(6-5-16(13(2)22)21(17)26)27-9-14(23)11-29-12-15-10-28-20(30-15)8-7-19(24)25;1-2-3(4)5/h5-6,14-15,20,23,26H,3-4,7-12H2,1-2H3,(H,24,25);2H2,1H3,(H,4,5).
What are the key properties of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid?
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid has a molecular weight of 532.68 g/mol, XLogP of 3.82, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid is sourced from PubChem (CID 67861459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).