[2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate

C21H27F5O5 — CID 89186558

IUPAC[2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(C1)C1(OC(C(C)(C)C)OC(O)(C(F)(F)F)C1(F)F)C(C3)C2
InChIInChI=1S/C21H27F5O5/c1-5-14(27)29-17-8-11-6-12(9-17)18(13(7-11)10-17)19(22,23)20(28,21(24,25)26)31-15(30-18)16(2,3)4/h5,11-13,15,28H,1,6-10H2,2-4H3
InChIKeyBCKNNZSTSLMIHK-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.34
Rot. Bonds2

About [2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate

[2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate (PubChem CID 89186558) has the molecular formula C21H27F5O5 and a molecular weight of 454.43 g/mol. Its IUPAC name is [2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate
PubChem CID89186558
Molecular FormulaC21H27F5O5
Molecular Weight454.43 g/mol
Exact Mass454.18
IUPAC Name[2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(C1)C1(OC(C(C)(C)C)OC(O)(C(F)(F)F)C1(F)F)C(C3)C2
InChIInChI=1S/C21H27F5O5/c1-5-14(27)29-17-8-11-6-12(9-17)18(13(7-11)10-17)19(22,23)20(28,21(24,25)26)31-15(30-18)16(2,3)4/h5,11-13,15,28H,1,6-10H2,2-4H3
InChIKeyBCKNNZSTSLMIHK-UHFFFAOYSA-N
XLogP4.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734807
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 58108095
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
CID 166810413
[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 71233893
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 175435402
[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate
CID 58995477
(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate
CID 58734530
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306
[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

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate?
The IUPAC name of [2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate (CID 89186558) is [2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate.
What is the SMILES notation for [2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate?
The canonical SMILES for [2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate is C=CC(=O)OC12CC3CC(C1)C1(OC(C(C)(C)C)OC(O)(C(F)(F)F)C1(F)F)C(C3)C2.
What is the InChIKey of [2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate?
The InChIKey is BCKNNZSTSLMIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F5O5/c1-5-14(27)29-17-8-11-6-12(9-17)18(13(7-11)10-17)19(22,23)20(28,21(24,25)26)31-15(30-18)16(2,3)4/h5,11-13,15,28H,1,6-10H2,2-4H3.
What are the key properties of [2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate?
[2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate has a molecular weight of 454.43 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate is sourced from PubChem (CID 89186558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).