[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate

C22H28F4O6 — CID 122501787

IUPAC[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(C1)C1(OCCCO1)C(C3)C2
InChIInChI=1S/C22H28F4O6/c1-13(2)17(27)29-11-20(23,24)21(25,26)12-30-18(28)19-8-14-6-15(9-19)22(16(7-14)10-19)31-4-3-5-32-22/h14-16H,1,3-12H2,2H3
InChIKeyPMUHVVNXYHXJES-UHFFFAOYSA-N
MW464.45 g/mol
LogP3.88
Rot. Bonds7

About [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate

[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate (PubChem CID 122501787) has the molecular formula C22H28F4O6 and a molecular weight of 464.45 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

Compound Name[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
PubChem CID122501787
Molecular FormulaC22H28F4O6
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC Name[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(C1)C1(OCCCO1)C(C3)C2
InChIInChI=1S/C22H28F4O6/c1-13(2)17(27)29-11-20(23,24)21(25,26)12-30-18(28)19-8-14-6-15(9-19)22(16(7-14)10-19)31-4-3-5-32-22/h14-16H,1,3-12H2,2H3
InChIKeyPMUHVVNXYHXJES-UHFFFAOYSA-N
XLogP3.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 121401572
1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid
CID 121464149
1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid
CID 165006447
methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 75365645
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
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
CID 122501794
2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118265137
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
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-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
CID 18757357

Frequently Asked Questions

What is the IUPAC name of [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?
The IUPAC name of [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate (CID 122501787) is [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate.
What is the SMILES notation for [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?
The canonical SMILES for [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate is C=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(C1)C1(OCCCO1)C(C3)C2.
What is the InChIKey of [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?
The InChIKey is PMUHVVNXYHXJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4O6/c1-13(2)17(27)29-11-20(23,24)21(25,26)12-30-18(28)19-8-14-6-15(9-19)22(16(7-14)10-19)31-4-3-5-32-22/h14-16H,1,3-12H2,2H3.
What are the key properties of [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?
[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 464.45 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 122501787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).