[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate

C22H28O4 — CID 3908266

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1C
InChIInChI=1S/C22H28O4/c1-13-4-15(3)18(5-14(13)2)19(23)11-26-20(24)21-7-16-6-17(8-21)10-22(25,9-16)12-21/h4-5,16-17,25H,6-12H2,1-3H3
InChIKeyQSDGLNXYQUITDX-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.67
Rot. Bonds4

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3908266) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3908266
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1C
InChIInChI=1S/C22H28O4/c1-13-4-15(3)18(5-14(13)2)19(23)11-26-20(24)21-7-16-6-17(8-21)10-22(25,9-16)12-21/h4-5,16-17,25H,6-12H2,1-3H3
InChIKeyQSDGLNXYQUITDX-UHFFFAOYSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98286599
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4236696
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458841
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458908
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98318791
ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7458795
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 45353088
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98216092
dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 3000178
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate (CID 3908266) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate is Cc1cc(C)c(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is QSDGLNXYQUITDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-13-4-15(3)18(5-14(13)2)19(23)11-26-20(24)21-7-16-6-17(8-21)10-22(25,9-16)12-21/h4-5,16-17,25H,6-12H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3908266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).