(1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane

C14F26O5 — CID 14921076

IUPAC(1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane
SMILESFC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)O[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)OC1(F)F
InChIInChI=1S/C14F26O5/c15-1(16)2(17,18)4(21,22)6(24)5(23,3(1,19)20)41-7(25,26)9(29,30)43-11(33,34)13(37,38)45-14(39,40)12(35,36)44-10(31,32)8(27,28)42-6/t5-,6-/m0/s1
InChIKeyXTWDMDUMHCMIEU-WDSKDSINSA-N
MW742.10 g/mol
LogP7.71
Rot. Bonds

About (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane

(1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane (PubChem CID 14921076) has the molecular formula C14F26O5 and a molecular weight of 742.10 g/mol. Its IUPAC name is (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane.

Molecular Properties

Compound Name(1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane
PubChem CID14921076
Molecular FormulaC14F26O5
Molecular Weight742.10 g/mol
Exact Mass741.93
IUPAC Name(1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane
SMILESFC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)O[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)OC1(F)F
InChIInChI=1S/C14F26O5/c15-1(16)2(17,18)4(21,22)6(24)5(23,3(1,19)20)41-7(25,26)9(29,30)43-11(33,34)13(37,38)45-14(39,40)12(35,36)44-10(31,32)8(27,28)42-6/t5-,6-/m0/s1
InChIKeyXTWDMDUMHCMIEU-WDSKDSINSA-N
XLogP7.71
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.10
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane with MolForge

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Related Compounds

(1R,9R,14S,22S)-1,3,3,4,4,6,6,7,7,9,10,10,11,11,12,12,13,13,14,16,16,17,17,19,19,20,20,22,23,23,24,24,25,25,26,26-hexatriacontafluoro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
CID 14892283
methane;2,2,3,3-tetrafluorooxirane
CID 174885785
2,2,4,4,5,5,7,7,8,8,10,10,11,11,13,13,14,14,16,16,17,17,19,19,20,20-hexacosafluoro-1,3,6,9,12,15,18-heptaoxacycloicosane
CID 86282027
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15-triacontafluorocyclopentadecane
CID 162355786
2,2,4,4,5,5,6,6-octafluoro-1,3-dioxane
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(2,3,3,5,5,6,6-heptafluoro-1,4-dioxan-2-yl)-trimethylsilane
CID 71395773
3a,4,4,5,5,6,6,6a-octafluoro-2-methylidenecyclopenta[d][1,3]dioxole
CID 122459159
(2,3,3,4,4,5,5,6,6-nonafluorooxan-2-yl)silane
CID 173148599
2,2,3-trifluoro-3-methyloxirane
CID 22289961
2,2,3,3,4,5,5,6,6-nonafluorooxane-4-carbonyl fluoride
CID 11403631
2,2,3,3,4,5,5,6,6-nonafluorooxane
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2,2,3,3,5,6-hexafluoro-5,6-bis(trifluoromethyl)-1,4-dioxane
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Frequently Asked Questions

What is the IUPAC name of (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane?
The IUPAC name of (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane (CID 14921076) is (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane.
What is the SMILES notation for (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane?
The canonical SMILES for (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane is FC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)O[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)OC1(F)F.
What is the InChIKey of (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane?
The InChIKey is XTWDMDUMHCMIEU-WDSKDSINSA-N. The full InChI is InChI=1S/C14F26O5/c15-1(16)2(17,18)4(21,22)6(24)5(23,3(1,19)20)41-7(25,26)9(29,30)43-11(33,34)13(37,38)45-14(39,40)12(35,36)44-10(31,32)8(27,28)42-6/t5-,6-/m0/s1.
What are the key properties of (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane?
(1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane has a molecular weight of 742.10 g/mol, XLogP of 7.71, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S)-1,3,3,4,4,6,6,7,7,9,9,10,10,12,12,13,13,15,16,16,17,17,18,18,19,19-hexacosafluoro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane is sourced from PubChem (CID 14921076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).