[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

C20H23FO4 — CID 9126793

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FO4/c21-16-3-1-15(2-4-16)17(22)11-25-18(23)10-19-6-13-5-14(7-19)9-20(24,8-13)12-19/h1-4,13-14,24H,5-12H2/t13-,14+,19?,20?
InChIKeyPONSHTNJSLLSSC-LWYUSKRHSA-N
MW346.40 g/mol
LogP3.27
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9126793) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9126793
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FO4/c21-16-3-1-15(2-4-16)17(22)11-25-18(23)10-19-6-13-5-14(7-19)9-20(24,8-13)12-19/h1-4,13-14,24H,5-12H2/t13-,14+,19?,20?
InChIKeyPONSHTNJSLLSSC-LWYUSKRHSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9126793) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is O=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is PONSHTNJSLLSSC-LWYUSKRHSA-N. The full InChI is InChI=1S/C20H23FO4/c21-16-3-1-15(2-4-16)17(22)11-25-18(23)10-19-6-13-5-14(7-19)9-20(24,8-13)12-19/h1-4,13-14,24H,5-12H2/t13-,14+,19?,20?.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 346.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9126793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).