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

C22H28O4 — CID 9127603

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCc1ccc(C)c(C(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1
InChIInChI=1S/C22H28O4/c1-14-3-4-15(2)18(5-14)19(23)12-26-20(24)11-21-7-16-6-17(8-21)10-22(25,9-16)13-21/h3-5,16-17,25H,6-13H2,1-2H3/t16-,17+,21?,22?
InChIKeyHMPDZTBTMGBOTQ-RGMRCXJASA-N
MW356.46 g/mol
LogP3.75
Rot. Bonds5

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

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9127603) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9127603
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCc1ccc(C)c(C(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1
InChIInChI=1S/C22H28O4/c1-14-3-4-15(2)18(5-14)19(23)12-26-20(24)11-21-7-16-6-17(8-21)10-22(25,9-16)13-21/h3-5,16-17,25H,6-13H2,1-2H3/t16-,17+,21?,22?
InChIKeyHMPDZTBTMGBOTQ-RGMRCXJASA-N
XLogP3.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate with MolForge

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Related Compounds

[(1R,4aS,10aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
CID 3009630
phenacyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162651760
Lophachinin D
CID 171120470
[2-(4-Fluorophenyl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4291701
[2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470736
[2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114195
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114266
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114267
[2-(2-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114361
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126793
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127250
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127823

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9127603) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is Cc1ccc(C)c(C(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is HMPDZTBTMGBOTQ-RGMRCXJASA-N. The full InChI is InChI=1S/C22H28O4/c1-14-3-4-15(2)18(5-14)19(23)12-26-20(24)11-21-7-16-6-17(8-21)10-22(25,9-16)13-21/h3-5,16-17,25H,6-13H2,1-2H3/t16-,17+,21?,22?.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 356.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9127603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).