[(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate

C14H17F3O5 — CID 10381435

IUPAC[(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C(F)(F)F)C(=O)OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C14H17F3O5/c1-8(18)20-9-7-13(14(15,16)17)10(9)21-12(22-11(13)19)5-3-2-4-6-12/h9-10H,2-7H2,1H3/t9-,10+,13+/m0/s1
InChIKeyULGYDXQXRBMHBR-OPQQBVKSSA-N
MW322.28 g/mol
LogP2.47
Rot. Bonds1

About [(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate

[(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate (PubChem CID 10381435) has the molecular formula C14H17F3O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is [(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate
PubChem CID10381435
Molecular FormulaC14H17F3O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name[(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C(F)(F)F)C(=O)OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C14H17F3O5/c1-8(18)20-9-7-13(14(15,16)17)10(9)21-12(22-11(13)19)5-3-2-4-6-12/h9-10H,2-7H2,1H3/t9-,10+,13+/m0/s1
InChIKeyULGYDXQXRBMHBR-OPQQBVKSSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate?
The IUPAC name of [(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate (CID 10381435) is [(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate.
What is the SMILES notation for [(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate?
The canonical SMILES for [(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate is CC(=O)O[C@H]1C[C@]2(C(F)(F)F)C(=O)OC3(CCCCC3)O[C@H]12.
What is the InChIKey of [(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate?
The InChIKey is ULGYDXQXRBMHBR-OPQQBVKSSA-N. The full InChI is InChI=1S/C14H17F3O5/c1-8(18)20-9-7-13(14(15,16)17)10(9)21-12(22-11(13)19)5-3-2-4-6-12/h9-10H,2-7H2,1H3/t9-,10+,13+/m0/s1.
What are the key properties of [(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate?
[(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate has a molecular weight of 322.28 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate is sourced from PubChem (CID 10381435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).