[6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate

C26H36F2O5 — CID 58114705

IUPAC[6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C2)C3OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H36F2O5/c1-25(19-4-13-3-14(6-19)7-20(25)5-13)33-21(29)12-31-22-15-8-17-10-16(22)11-18(9-15)23(17)32-24(30)26(2,27)28/h13-20,22-23H,3-12H2,1-2H3
InChIKeyXDEOMYQITKUZMY-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.76
Rot. Bonds6

About [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate

[6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate (PubChem CID 58114705) has the molecular formula C26H36F2O5 and a molecular weight of 466.57 g/mol. Its IUPAC name is [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate
PubChem CID58114705
Molecular FormulaC26H36F2O5
Molecular Weight466.57 g/mol
Exact Mass466.25
IUPAC Name[6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C2)C3OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H36F2O5/c1-25(19-4-13-3-14(6-19)7-20(25)5-13)33-21(29)12-31-22-15-8-17-10-16(22)11-18(9-15)23(17)32-24(30)26(2,27)28/h13-20,22-23H,3-12H2,1-2H3
InChIKeyXDEOMYQITKUZMY-UHFFFAOYSA-N
XLogP4.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate (CID 58114705) is [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3CC1CC(C2)C3OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate?
The InChIKey is XDEOMYQITKUZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O5/c1-25(19-4-13-3-14(6-19)7-20(25)5-13)33-21(29)12-31-22-15-8-17-10-16(22)11-18(9-15)23(17)32-24(30)26(2,27)28/h13-20,22-23H,3-12H2,1-2H3.
What are the key properties of [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate?
[6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate has a molecular weight of 466.57 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58114705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).