2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate

C21H25F7O6 — CID 118261371

IUPAC2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C(F)(F)CC(F)(F)F)O1)C(C3)C2
InChIInChI=1S/C21H25F7O6/c1-17(22,23)10-32-15(29)18-4-11-2-12(5-18)21(13(3-11)6-18)33-8-14(34-21)7-31-16(30)19(24,25)9-20(26,27)28/h11-14H,2-10H2,1H3
InChIKeyXQNXZKWYKNFALJ-UHFFFAOYSA-N
MW506.41 g/mol
LogP4.25
Rot. Bonds7

About 2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate

2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate (PubChem CID 118261371) has the molecular formula C21H25F7O6 and a molecular weight of 506.41 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
PubChem CID118261371
Molecular FormulaC21H25F7O6
Molecular Weight506.41 g/mol
Exact Mass506.15
IUPAC Name2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C(F)(F)CC(F)(F)F)O1)C(C3)C2
InChIInChI=1S/C21H25F7O6/c1-17(22,23)10-32-15(29)18-4-11-2-12(5-18)21(13(3-11)6-18)33-8-14(34-21)7-31-16(30)19(24,25)9-20(26,27)28/h11-14H,2-10H2,1H3
InChIKeyXQNXZKWYKNFALJ-UHFFFAOYSA-N
XLogP4.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 118909095
[1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 118909104
2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910579
2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 121401572
tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5-(3,3-difluorobutanoyloxymethyl)-5-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 158720601
2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 118261407
[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 118909115
[1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 118909154
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;pentakis(triphenylsulfanium)
CID 158526388
bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium)
CID 158280633
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate
CID 118909117
1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid
CID 118265112

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The IUPAC name of 2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate (CID 118261371) is 2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate is CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C(F)(F)CC(F)(F)F)O1)C(C3)C2.
What is the InChIKey of 2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The InChIKey is XQNXZKWYKNFALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F7O6/c1-17(22,23)10-32-15(29)18-4-11-2-12(5-18)21(13(3-11)6-18)33-8-14(34-21)7-31-16(30)19(24,25)9-20(26,27)28/h11-14H,2-10H2,1H3.
What are the key properties of 2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 506.41 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 4-(2,2,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 118261371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).