[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate

C18H22F6O8S — CID 59814326

IUPAC[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
SMILESO=C(COC(=O)C(SOOO)(C(F)(F)F)C(F)(F)F)OCC12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C18H22F6O8S/c19-17(20,21)16(18(22,23)24,33-32-31-28)13(27)29-6-12(26)30-9-15-4-10-1-11(5-15)3-14(2-10,7-15)8-25/h10-11,25,28H,1-9H2
InChIKeyRAMDXWAWUNNDIM-UHFFFAOYSA-N
MW512.42 g/mol
LogP3.58
Rot. Bonds9

About [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate

[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate (PubChem CID 59814326) has the molecular formula C18H22F6O8S and a molecular weight of 512.42 g/mol. Its IUPAC name is [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate.

Molecular Properties

Compound Name[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
PubChem CID59814326
Molecular FormulaC18H22F6O8S
Molecular Weight512.42 g/mol
Exact Mass512.09
IUPAC Name[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
SMILESO=C(COC(=O)C(SOOO)(C(F)(F)F)C(F)(F)F)OCC12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C18H22F6O8S/c19-17(20,21)16(18(22,23)24,33-32-31-28)13(27)29-6-12(26)30-9-15-4-10-1-11(5-15)3-14(2-10,7-15)8-25/h10-11,25,28H,1-9H2
InChIKeyRAMDXWAWUNNDIM-UHFFFAOYSA-N
XLogP3.58
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate?
The IUPAC name of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate (CID 59814326) is [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate.
What is the SMILES notation for [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate?
The canonical SMILES for [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate is O=C(COC(=O)C(SOOO)(C(F)(F)F)C(F)(F)F)OCC12CC3CC(CC(CO)(C3)C1)C2.
What is the InChIKey of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate?
The InChIKey is RAMDXWAWUNNDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O8S/c19-17(20,21)16(18(22,23)24,33-32-31-28)13(27)29-6-12(26)30-9-15-4-10-1-11(5-15)3-14(2-10,7-15)8-25/h10-11,25,28H,1-9H2.
What are the key properties of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate?
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate has a molecular weight of 512.42 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate is sourced from PubChem (CID 59814326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).