ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate

C22H27FO5S — CID 167343604

IUPACethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate
SMILESCCOC(=O)C12CC=C(CCCSC(C)=O)C(C1)C(c1ccc(O)c(F)c1)OC2
InChIInChI=1S/C22H27FO5S/c1-3-27-21(26)22-9-8-15(5-4-10-29-14(2)24)17(12-22)20(28-13-22)16-6-7-19(25)18(23)11-16/h6-8,11,17,20,25H,3-5,9-10,12-13H2,1-2H3
InChIKeyKRAWLVCDDZJSED-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.55
Rot. Bonds7

About ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate

ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate (PubChem CID 167343604) has the molecular formula C22H27FO5S and a molecular weight of 422.52 g/mol. Its IUPAC name is ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate
PubChem CID167343604
Molecular FormulaC22H27FO5S
Molecular Weight422.52 g/mol
Exact Mass422.16
IUPAC Nameethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate
SMILESCCOC(=O)C12CC=C(CCCSC(C)=O)C(C1)C(c1ccc(O)c(F)c1)OC2
InChIInChI=1S/C22H27FO5S/c1-3-27-21(26)22-9-8-15(5-4-10-29-14(2)24)17(12-22)20(28-13-22)16-6-7-19(25)18(23)11-16/h6-8,11,17,20,25H,3-5,9-10,12-13H2,1-2H3
InChIKeyKRAWLVCDDZJSED-UHFFFAOYSA-N
XLogP4.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate?
The IUPAC name of ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate (CID 167343604) is ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate is CCOC(=O)C12CC=C(CCCSC(C)=O)C(C1)C(c1ccc(O)c(F)c1)OC2.
What is the InChIKey of ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate?
The InChIKey is KRAWLVCDDZJSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO5S/c1-3-27-21(26)22-9-8-15(5-4-10-29-14(2)24)17(12-22)20(28-13-22)16-6-7-19(25)18(23)11-16/h6-8,11,17,20,25H,3-5,9-10,12-13H2,1-2H3.
What are the key properties of ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate?
ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate has a molecular weight of 422.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-acetylsulfanylpropyl)-4-(3-fluoro-4-hydroxyphenyl)-3-oxabicyclo[3.3.1]non-6-ene-1-carboxylate is sourced from PubChem (CID 167343604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).