spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate

C15H20F2O4 — CID 58108095

IUPACspiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C15H20F2O4/c1-13(16,17)12(18)21-14-6-9-4-10(7-14)15(11(5-9)8-14)19-2-3-20-15/h9-11H,2-8H2,1H3
InChIKeyJHBVWCZCOVUEBT-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.51
Rot. Bonds2

About spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate

spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate (PubChem CID 58108095) has the molecular formula C15H20F2O4 and a molecular weight of 302.32 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
PubChem CID58108095
Molecular FormulaC15H20F2O4
Molecular Weight302.32 g/mol
Exact Mass302.13
IUPAC Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C15H20F2O4/c1-13(16,17)12(18)21-14-6-9-4-10(7-14)15(11(5-9)8-14)19-2-3-20-15/h9-11H,2-8H2,1H3
InChIKeyJHBVWCZCOVUEBT-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 71233893
[5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 89393852
[5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118261393
tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)
CID 157288578
[5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 161143212
[(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
CID 167712308
[1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 163988817
2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate
CID 177105951
[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118262051
1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate
CID 156674857
[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
spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate
CID 58108123

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate?
The IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate (CID 58108095) is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate.
What is the SMILES notation for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate?
The canonical SMILES for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate?
The InChIKey is JHBVWCZCOVUEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O4/c1-13(16,17)12(18)21-14-6-9-4-10(7-14)15(11(5-9)8-14)19-2-3-20-15/h9-11H,2-8H2,1H3.
What are the key properties of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate?
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate has a molecular weight of 302.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate is sourced from PubChem (CID 58108095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).