4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C22H25F4NO5 — CID 177015719

IUPAC4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC1OC(C2=CC3C4CCC(C4)C3C2=O)CC(O)C1O.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H22O4.C6H3F4NO/c1-7-15(18)12(17)6-13(20-7)11-5-10-8-2-3-9(4-8)14(10)16(11)19;7-6(8,9)4-2-1-3-5(11-4)12-10/h5,7-10,12-15,17-18H,2-4,6H2,1H3;1-3H
InChIKeyIMXOGEQKUPDBNU-UHFFFAOYSA-N
MW459.44 g/mol
LogP3.42
Rot. Bonds2

About 4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 177015719) has the molecular formula C22H25F4NO5 and a molecular weight of 459.44 g/mol. Its IUPAC name is 4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID177015719
Molecular FormulaC22H25F4NO5
Molecular Weight459.44 g/mol
Exact Mass459.17
IUPAC Name4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC1OC(C2=CC3C4CCC(C4)C3C2=O)CC(O)C1O.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H22O4.C6H3F4NO/c1-7-15(18)12(17)6-13(20-7)11-5-10-8-2-3-9(4-8)14(10)16(11)19;7-6(8,9)4-2-1-3-5(11-4)12-10/h5,7-10,12-15,17-18H,2-4,6H2,1H3;1-3H
InChIKeyIMXOGEQKUPDBNU-UHFFFAOYSA-N
XLogP3.42
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558141
(2R,3R,4S,5R,6S)-2-methyl-6-pyridin-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558349
2-(pyrazin-2-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558546
2-[(3S,6R)-6-methylpiperidin-3-yl]oxy-6-(trifluoromethyl)pyridine
CID 177207225
methyl 6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethyl]pyridazine-3-carboxylate
CID 171557405
(3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 54672903
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4,5-triol
CID 138394701
N,N-dimethyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-sulfonamide
CID 122252108
1-[(2R)-2-methylmorpholin-4-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 97338117
5-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]pyran-2-one
CID 122251923
2-(thiolan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 126954786
3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
CID 135265126

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of 4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 177015719) is 4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for 4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for 4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is CC1OC(C2=CC3C4CCC(C4)C3C2=O)CC(O)C1O.FOc1cccc(C(F)(F)F)n1.
What is the InChIKey of 4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is IMXOGEQKUPDBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C6H3F4NO/c1-7-15(18)12(17)6-13(20-7)11-5-10-8-2-3-9(4-8)14(10)16(11)19;7-6(8,9)4-2-1-3-5(11-4)12-10/h5,7-10,12-15,17-18H,2-4,6H2,1H3;1-3H.
What are the key properties of 4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 459.44 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydroxy-6-methyloxan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 177015719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).