[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate

C26H36F2O6 — CID 58264717

IUPAC[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2
InChIInChI=1S/C26H36F2O6/c1-22(18-4-15-3-16(6-18)7-19(22)5-15)33-20(29)11-32-25-9-17-8-24(31,12-25)13-26(10-17,14-25)34-21(30)23(2,27)28/h15-19,31H,3-14H2,1-2H3
InChIKeyICVHMMUMVMEJJK-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.17
Rot. Bonds6

About [3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate

[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate (PubChem CID 58264717) has the molecular formula C26H36F2O6 and a molecular weight of 482.56 g/mol. Its IUPAC name is [3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
PubChem CID58264717
Molecular FormulaC26H36F2O6
Molecular Weight482.56 g/mol
Exact Mass482.25
IUPAC Name[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2
InChIInChI=1S/C26H36F2O6/c1-22(18-4-15-3-16(6-18)7-19(22)5-15)33-20(29)11-32-25-9-17-8-24(31,12-25)13-26(10-17,14-25)34-21(30)23(2,27)28/h15-19,31H,3-14H2,1-2H3
InChIKeyICVHMMUMVMEJJK-UHFFFAOYSA-N
XLogP4.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 158727959
[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5,7-dihydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 158296279
2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88579287
2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88946612
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 160580159
CID 159795552
CID 159795552
[3,5-dihydroxy-7-[2-oxo-2-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[2-[(2-ethyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-5,7-dihydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[2-(1-ethylcyclohexyl)oxyethoxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[2-(1-methylcyclohexyl)oxyethoxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 158224968
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
CID 58264703
lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide
CID 160828946
2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598364

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of [3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate (CID 58264717) is [3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for [3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for [3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.
What is the InChIKey of [3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The InChIKey is ICVHMMUMVMEJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O6/c1-22(18-4-15-3-16(6-18)7-19(22)5-15)33-20(29)11-32-25-9-17-8-24(31,12-25)13-26(10-17,14-25)34-21(30)23(2,27)28/h15-19,31H,3-14H2,1-2H3.
What are the key properties of [3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate has a molecular weight of 482.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58264717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).