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

C27H38F2O5 — CID 58114696

IUPAC[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2
InChIInChI=1S/C27H38F2O5/c1-24(20-5-16-3-17(7-20)8-21(24)6-16)34-22(30)13-33-27-11-18-4-19(12-27)10-26(9-18,14-27)15-32-23(31)25(2,28)29/h16-21H,3-15H2,1-2H3
InChIKeyIJUZXJDIIQPVFX-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.30
Rot. Bonds7

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

[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 58114696) has the molecular formula C27H38F2O5 and a molecular weight of 480.59 g/mol. Its IUPAC name is [3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID58114696
Molecular FormulaC27H38F2O5
Molecular Weight480.59 g/mol
Exact Mass480.27
IUPAC Name[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2
InChIInChI=1S/C27H38F2O5/c1-24(20-5-16-3-17(7-20)8-21(24)6-16)34-22(30)13-33-27-11-18-4-19(12-27)10-26(9-18,14-27)15-32-23(31)25(2,28)29/h16-21H,3-15H2,1-2H3
InChIKeyIJUZXJDIIQPVFX-UHFFFAOYSA-N
XLogP5.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate (CID 58114696) is [3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.
What is the InChIKey of [3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is IJUZXJDIIQPVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O5/c1-24(20-5-16-3-17(7-20)8-21(24)6-16)34-22(30)13-33-27-11-18-4-19(12-27)10-26(9-18,14-27)15-32-23(31)25(2,28)29/h16-21H,3-15H2,1-2H3.
What are the key properties of [3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 480.59 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 58114696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).