[5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate

C21H32F2O6 — CID 161143212

IUPAC[5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
SMILESCCOC(C)OCC1COC2(OC1)C1CC3CC2CC(OC(=O)C(C)(F)F)(C3)C1
InChIInChI=1S/C21H32F2O6/c1-4-25-13(2)26-10-15-11-27-21(28-12-15)16-5-14-6-17(21)9-20(7-14,8-16)29-18(24)19(3,22)23/h13-17H,4-12H2,1-3H3
InChIKeyRZEMGWZABXKWQD-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.52
Rot. Bonds7

About [5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate

[5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (PubChem CID 161143212) has the molecular formula C21H32F2O6 and a molecular weight of 418.48 g/mol. Its IUPAC name is [5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
PubChem CID161143212
Molecular FormulaC21H32F2O6
Molecular Weight418.48 g/mol
Exact Mass418.22
IUPAC Name[5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
SMILESCCOC(C)OCC1COC2(OC1)C1CC3CC2CC(OC(=O)C(C)(F)F)(C3)C1
InChIInChI=1S/C21H32F2O6/c1-4-25-13(2)26-10-15-11-27-21(28-12-15)16-5-14-6-17(21)9-20(7-14,8-16)29-18(24)19(3,22)23/h13-17H,4-12H2,1-3H3
InChIKeyRZEMGWZABXKWQD-UHFFFAOYSA-N
XLogP3.52
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 71233893
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 58108095
[5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 89393852
tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)
CID 157288578
[5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118261393
[(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
[9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 130374827
[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
[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118262051
[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 169026994
2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate
CID 177105951
spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate
CID 58108123

Frequently Asked Questions

What is the IUPAC name of [5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The IUPAC name of [5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (CID 161143212) is [5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.
What is the SMILES notation for [5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The canonical SMILES for [5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is CCOC(C)OCC1COC2(OC1)C1CC3CC2CC(OC(=O)C(C)(F)F)(C3)C1.
What is the InChIKey of [5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The InChIKey is RZEMGWZABXKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O6/c1-4-25-13(2)26-10-15-11-27-21(28-12-15)16-5-14-6-17(21)9-20(7-14,8-16)29-18(24)19(3,22)23/h13-17H,4-12H2,1-3H3.
What are the key properties of [5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
[5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate has a molecular weight of 418.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is sourced from PubChem (CID 161143212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).