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

C22H32O6S3 — CID 14405924

IUPAC3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid
SMILESCCCc1c(OCC(O)CSCC2CSC(C)(CCC(=O)O)S2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H32O6S3/c1-4-5-18-19(7-6-17(14(2)23)21(18)27)28-10-15(24)11-29-12-16-13-30-22(3,31-16)9-8-20(25)26/h6-7,15-16,24,27H,4-5,8-13H2,1-3H3,(H,25,26)
InChIKeyPATWHUILAFDTGN-UHFFFAOYSA-N
MW488.69 g/mol
LogP4.45
Rot. Bonds13

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

3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid (PubChem CID 14405924) has the molecular formula C22H32O6S3 and a molecular weight of 488.69 g/mol. Its IUPAC name is 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid
PubChem CID14405924
Molecular FormulaC22H32O6S3
Molecular Weight488.69 g/mol
Exact Mass488.14
IUPAC Name3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid
SMILESCCCc1c(OCC(O)CSCC2CSC(C)(CCC(=O)O)S2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H32O6S3/c1-4-5-18-19(7-6-17(14(2)23)21(18)27)28-10-15(24)11-29-12-16-13-30-22(3,31-16)9-8-20(25)26/h6-7,15-16,24,27H,4-5,8-13H2,1-3H3,(H,25,26)
InChIKeyPATWHUILAFDTGN-UHFFFAOYSA-N
XLogP4.45
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.69
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid
CID 14405926
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid
CID 67861459
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid
CID 19884789
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid
CID 14405938
acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 21247296
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate
CID 23053905
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid
CID 19884763
sodium;7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173053035
3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid
CID 54239031
1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid
CID 57281049
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid (CID 14405924) is 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid is CCCc1c(OCC(O)CSCC2CSC(C)(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]-2-methyl-1,3-dithiolan-2-yl]propanoic acid?
The InChIKey is PATWHUILAFDTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6S3/c1-4-5-18-19(7-6-17(14(2)23)21(18)27)28-10-15(24)11-29-12-16-13-30-22(3,31-16)9-8-20(25)26/h6-7,15-16,24,27H,4-5,8-13H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid?
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid has a molecular weight of 488.69 g/mol, XLogP of 4.45, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid is sourced from PubChem (CID 14405924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).