[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate

C25H32O7 — CID 58165659

IUPAC[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)COC(=O)c4cccc(O)c4)(C3)C1)C2
InChIInChI=1S/C25H32O7/c1-4-23(2,3)22(29)32-25-12-16-8-17(13-25)11-24(10-16,15-25)31-20(27)14-30-21(28)18-6-5-7-19(26)9-18/h5-7,9,16-17,26H,4,8,10-15H2,1-3H3
InChIKeyZJNQETJILWRHIY-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.16
Rot. Bonds7

About [2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate

[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 58165659) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is [2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate
PubChem CID58165659
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)COC(=O)c4cccc(O)c4)(C3)C1)C2
InChIInChI=1S/C25H32O7/c1-4-23(2,3)22(29)32-25-12-16-8-17(13-25)11-24(10-16,15-25)31-20(27)14-30-21(28)18-6-5-7-19(26)9-18/h5-7,9,16-17,26H,4,8,10-15H2,1-3H3
InChIKeyZJNQETJILWRHIY-UHFFFAOYSA-N
XLogP4.16
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium
CID 158725266
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 154601293
2-(2,2-dimethylbutanoyloxy)ethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 162073805
[3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate
CID 159493361
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
[2-(3-methoxyphenoxy)-2-oxoethyl] 3-hydroxybenzoate
CID 155520332
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 159704404

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate (CID 58165659) is [2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate is CCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)COC(=O)c4cccc(O)c4)(C3)C1)C2.
What is the InChIKey of [2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is ZJNQETJILWRHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O7/c1-4-23(2,3)22(29)32-25-12-16-8-17(13-25)11-24(10-16,15-25)31-20(27)14-30-21(28)18-6-5-7-19(26)9-18/h5-7,9,16-17,26H,4,8,10-15H2,1-3H3.
What are the key properties of [2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate?
[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 444.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 58165659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).