3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid

C22H32O7S2 — CID 14405938

IUPAC3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid
SMILESCCCc1c(OCCCS(=O)CC2COC(C)(CCC(=O)O)S2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H32O7S2/c1-4-6-18-19(8-7-17(15(2)23)21(18)26)28-11-5-12-31(27)14-16-13-29-22(3,30-16)10-9-20(24)25/h7-8,16,26H,4-6,9-14H2,1-3H3,(H,24,25)
InChIKeyNBIJFKQSSOZWRE-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.78
Rot. Bonds13

About 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid

3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid (PubChem CID 14405938) has the molecular formula C22H32O7S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid
PubChem CID14405938
Molecular FormulaC22H32O7S2
Molecular Weight472.63 g/mol
Exact Mass472.16
IUPAC Name3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid
SMILESCCCc1c(OCCCS(=O)CC2COC(C)(CCC(=O)O)S2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H32O7S2/c1-4-6-18-19(8-7-17(15(2)23)21(18)26)28-11-5-12-31(27)14-16-13-29-22(3,30-16)10-9-20(24)25/h7-8,16,26H,4-6,9-14H2,1-3H3,(H,24,25)
InChIKeyNBIJFKQSSOZWRE-UHFFFAOYSA-N
XLogP3.78
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid (CID 14405938) is 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid is CCCc1c(OCCCS(=O)CC2COC(C)(CCC(=O)O)S2)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid?
The InChIKey is NBIJFKQSSOZWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7S2/c1-4-6-18-19(8-7-17(15(2)23)21(18)26)28-11-5-12-31(27)14-16-13-29-22(3,30-16)10-9-20(24)25/h7-8,16,26H,4-6,9-14H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid?
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid has a molecular weight of 472.63 g/mol, XLogP of 3.78, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid is sourced from PubChem (CID 14405938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).