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

C20H24O4 — CID 9127158

IUPACphenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)OCC(=O)c1ccccc1
InChIInChI=1S/C20H24O4/c21-17(16-4-2-1-3-5-16)12-24-18(22)11-19-7-14-6-15(8-19)10-20(23,9-14)13-19/h1-5,14-15,23H,6-13H2/t14-,15+,19?,20?
InChIKeyZAFPEQWTQJDNBU-JNKARSBBSA-N
MW328.41 g/mol
LogP3.13
Rot. Bonds5

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

phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9127158) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Namephenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9127158
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namephenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)OCC(=O)c1ccccc1
InChIInChI=1S/C20H24O4/c21-17(16-4-2-1-3-5-16)12-24-18(22)11-19-7-14-6-15(8-19)10-20(23,9-14)13-19/h1-5,14-15,23H,6-13H2/t14-,15+,19?,20?
InChIKeyZAFPEQWTQJDNBU-JNKARSBBSA-N
XLogP3.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate
CID 75207248
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127603
[2-(4-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126908
[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126869
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126954
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
CID 98128914
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127801
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127976
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127974
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7S)-3-hydroxy-1-adamantyl]acetate
CID 9127609

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9127158) is phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is O=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is ZAFPEQWTQJDNBU-JNKARSBBSA-N. The full InChI is InChI=1S/C20H24O4/c21-17(16-4-2-1-3-5-16)12-24-18(22)11-19-7-14-6-15(8-19)10-20(23,9-14)13-19/h1-5,14-15,23H,6-13H2/t14-,15+,19?,20?.
What are the key properties of phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 328.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9127158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).