3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate

C21H26O3 — CID 75207248

IUPAC3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate
SMILESO=C(CC12CC3CC(CC(O)(C3)C1)C2)OCC=Cc1ccccc1
InChIInChI=1S/C21H26O3/c22-19(24-8-4-7-16-5-2-1-3-6-16)14-20-10-17-9-18(11-20)13-21(23,12-17)15-20/h1-7,17-18,23H,8-15H2
InChIKeyQAGLGJLSYWDIBH-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.96
Rot. Bonds5

About 3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate

3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate (PubChem CID 75207248) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate
PubChem CID75207248
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate
SMILESO=C(CC12CC3CC(CC(O)(C3)C1)C2)OCC=Cc1ccccc1
InChIInChI=1S/C21H26O3/c22-19(24-8-4-7-16-5-2-1-3-6-16)14-20-10-17-9-18(11-20)13-21(23,12-17)15-20/h1-7,17-18,23H,8-15H2
InChIKeyQAGLGJLSYWDIBH-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127158
[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126869
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127603
[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-[(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
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
CID 143304619
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127801
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9368840

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate?
The IUPAC name of 3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate (CID 75207248) is 3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate.
What is the SMILES notation for 3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate?
The canonical SMILES for 3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate is O=C(CC12CC3CC(CC(O)(C3)C1)C2)OCC=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate?
The InChIKey is QAGLGJLSYWDIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c22-19(24-8-4-7-16-5-2-1-3-6-16)14-20-10-17-9-18(11-20)13-21(23,12-17)15-20/h1-7,17-18,23H,8-15H2.
What are the key properties of 3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate?
3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate has a molecular weight of 326.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 2-(3-hydroxy-1-adamantyl)acetate is sourced from PubChem (CID 75207248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).