[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C24H30O6 — CID 55327167

IUPAC[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OC(C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30O6/c1-14(25)19-4-5-20(21(9-19)28-3)29-13-22(26)30-15(2)23(27)24-10-16-6-17(11-24)8-18(7-16)12-24/h4-5,9,15-18H,6-8,10-13H2,1-3H3
InChIKeyNOFGSUAYYBCEMF-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.99
Rot. Bonds8

About [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 55327167) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID55327167
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OC(C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30O6/c1-14(25)19-4-5-20(21(9-19)28-3)29-13-22(26)30-15(2)23(27)24-10-16-6-17(11-24)8-18(7-16)12-24/h4-5,9,15-18H,6-8,10-13H2,1-3H3
InChIKeyNOFGSUAYYBCEMF-UHFFFAOYSA-N
XLogP3.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55318628
methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
CID 35964734
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526127
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526094
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735445
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735468
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55420482
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526101
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55420484
(2-oxo-1,2-diphenylethyl) 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55327013
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735394
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735384

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 55327167) is [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)OC(C)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is NOFGSUAYYBCEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-14(25)19-4-5-20(21(9-19)28-3)29-13-22(26)30-15(2)23(27)24-10-16-6-17(11-24)8-18(7-16)12-24/h4-5,9,15-18H,6-8,10-13H2,1-3H3.
What are the key properties of [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 414.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 55327167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).