(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate

C11H15F3O5S — CID 10567393

IUPAC(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate
SMILESCC1(C)C(OS(=O)(=O)C(F)(F)F)=CCCC12OCCO2
InChIInChI=1S/C11H15F3O5S/c1-9(2)8(19-20(15,16)11(12,13)14)4-3-5-10(9)17-6-7-18-10/h4H,3,5-7H2,1-2H3
InChIKeyLMIGORZQCGCZCP-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.30
Rot. Bonds2

About (6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate

(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate (PubChem CID 10567393) has the molecular formula C11H15F3O5S and a molecular weight of 316.30 g/mol. Its IUPAC name is (6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate
PubChem CID10567393
Molecular FormulaC11H15F3O5S
Molecular Weight316.30 g/mol
Exact Mass316.06
IUPAC Name(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate
SMILESCC1(C)C(OS(=O)(=O)C(F)(F)F)=CCCC12OCCO2
InChIInChI=1S/C11H15F3O5S/c1-9(2)8(19-20(15,16)11(12,13)14)4-3-5-10(9)17-6-7-18-10/h4H,3,5-7H2,1-2H3
InChIKeyLMIGORZQCGCZCP-UHFFFAOYSA-N
XLogP2.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
CID 23642976
(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
CID 10880595
[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
CID 102574213
[(3'aS,5'R,7'aS)-7'a-(3-hydroxypropyl)-5'-methylspiro[1,3-dioxolane-2,7'-3a,4,5,6-tetrahydro-3H-indene]-1'-yl] trifluoromethanesulfonate
CID 71697991
methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate
CID 11395284
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 101415145
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
CID 543872
[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 177389704
[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 135076706
(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
CID 11043899
1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate
CID 118962993

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate?
The IUPAC name of (6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate (CID 10567393) is (6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate is CC1(C)C(OS(=O)(=O)C(F)(F)F)=CCCC12OCCO2.
What is the InChIKey of (6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate?
The InChIKey is LMIGORZQCGCZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O5S/c1-9(2)8(19-20(15,16)11(12,13)14)4-3-5-10(9)17-6-7-18-10/h4H,3,5-7H2,1-2H3.
What are the key properties of (6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate?
(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate has a molecular weight of 316.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10567393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).