3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

C34H22F10O16 — CID 89279527

IUPAC3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
SMILESO=C1OC2(CCC3(CC2)OC(=O)C(=C/C=C/C=C/C2=C(O)OC(C(F)(F)F)(C(F)(F)F)OC2=O)C(=O)O3)OC(=O)C1=C/C=C/C=C/C1=C(O)OC(CF)(C(F)(F)F)OC1=O
InChIInChI=1S/C34H22F10O16/c35-15-30(32(36,37)38)57-24(49)18(25(50)58-30)9-5-1-3-7-16-20(45)53-28(54-21(16)46)11-13-29(14-12-28)55-22(47)17(23(48)56-29)8-4-2-6-10-19-26(51)59-31(33(39,40)41,34(42,43)44)60-27(19)52/h1-10,49,51H,11-15H2/b3-1+,4-2+,9-5+,10-6+,16-7-,17-8-
InChIKeyJLCWNTYYLDGDDT-WMGRXNFKSA-N
MW876.51 g/mol
LogP4.97
Rot. Bonds7

About 3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (PubChem CID 89279527) has the molecular formula C34H22F10O16 and a molecular weight of 876.51 g/mol. Its IUPAC name is 3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone.

Molecular Properties

Compound Name3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
PubChem CID89279527
Molecular FormulaC34H22F10O16
Molecular Weight876.51 g/mol
Exact Mass876.07
IUPAC Name3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
SMILESO=C1OC2(CCC3(CC2)OC(=O)C(=C/C=C/C=C/C2=C(O)OC(C(F)(F)F)(C(F)(F)F)OC2=O)C(=O)O3)OC(=O)C1=C/C=C/C=C/C1=C(O)OC(CF)(C(F)(F)F)OC1=O
InChIInChI=1S/C34H22F10O16/c35-15-30(32(36,37)38)57-24(49)18(25(50)58-30)9-5-1-3-7-16-20(45)53-28(54-21(16)46)11-13-29(14-12-28)55-22(47)17(23(48)56-29)8-4-2-6-10-19-26(51)59-31(33(39,40)41,34(42,43)44)60-27(19)52/h1-10,49,51H,11-15H2/b3-1+,4-2+,9-5+,10-6+,16-7-,17-8-
InChIKeyJLCWNTYYLDGDDT-WMGRXNFKSA-N
XLogP4.97
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The IUPAC name of 3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (CID 89279527) is 3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone.
What is the SMILES notation for 3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The canonical SMILES for 3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is O=C1OC2(CCC3(CC2)OC(=O)C(=C/C=C/C=C/C2=C(O)OC(C(F)(F)F)(C(F)(F)F)OC2=O)C(=O)O3)OC(=O)C1=C/C=C/C=C/C1=C(O)OC(CF)(C(F)(F)F)OC1=O.
What is the InChIKey of 3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The InChIKey is JLCWNTYYLDGDDT-WMGRXNFKSA-N. The full InChI is InChI=1S/C34H22F10O16/c35-15-30(32(36,37)38)57-24(49)18(25(50)58-30)9-5-1-3-7-16-20(45)53-28(54-21(16)46)11-13-29(14-12-28)55-22(47)17(23(48)56-29)8-4-2-6-10-19-26(51)59-31(33(39,40)41,34(42,43)44)60-27(19)52/h1-10,49,51H,11-15H2/b3-1+,4-2+,9-5+,10-6+,16-7-,17-8-.
What are the key properties of 3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone has a molecular weight of 876.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is sourced from PubChem (CID 89279527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).