6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid

C17H22O6S — CID 57114050

IUPAC6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid
SMILESC=CCc1c(OCC(O)CC(S)CC(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C17H22O6S/c1-3-4-14-15(6-5-13(10(2)18)17(14)22)23-9-11(19)7-12(24)8-16(20)21/h3,5-6,11-12,19,22,24H,1,4,7-9H2,2H3,(H,20,21)
InChIKeyHOAJYIMAQNMUOY-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.23
Rot. Bonds10

About 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid

6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid (PubChem CID 57114050) has the molecular formula C17H22O6S and a molecular weight of 354.42 g/mol. Its IUPAC name is 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid.

Molecular Properties

Compound Name6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid
PubChem CID57114050
Molecular FormulaC17H22O6S
Molecular Weight354.42 g/mol
Exact Mass354.11
IUPAC Name6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid
SMILESC=CCc1c(OCC(O)CC(S)CC(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C17H22O6S/c1-3-4-14-15(6-5-13(10(2)18)17(14)22)23-9-11(19)7-12(24)8-16(20)21/h3,5-6,11-12,19,22,24H,1,4,7-9H2,2H3,(H,20,21)
InChIKeyHOAJYIMAQNMUOY-UHFFFAOYSA-N
XLogP2.23
TPSA104.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile
CID 57314039
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 23662021
acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 21247296
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid
CID 19884789
3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid
CID 54239031
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid
CID 14405926
sodium;7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173053035
2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
CID 21287011
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid
CID 67861459
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid
CID 14405924
1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid
CID 57281049

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid?
The IUPAC name of 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid (CID 57114050) is 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid.
What is the SMILES notation for 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid?
The canonical SMILES for 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid is C=CCc1c(OCC(O)CC(S)CC(=O)O)ccc(C(C)=O)c1O.
What is the InChIKey of 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid?
The InChIKey is HOAJYIMAQNMUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6S/c1-3-4-14-15(6-5-13(10(2)18)17(14)22)23-9-11(19)7-12(24)8-16(20)21/h3,5-6,11-12,19,22,24H,1,4,7-9H2,2H3,(H,20,21).
What are the key properties of 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid?
6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid has a molecular weight of 354.42 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid is sourced from PubChem (CID 57114050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).