3-[(2E,4E)-5-[4-hydroxy-2-methyl-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

C34H23F9O16 — CID 59705936

IUPAC3-[(2E,4E)-5-[4-hydroxy-2-methyl-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
SMILESCC1(C(F)(F)F)OC(=O)C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC(C(F)(F)F)(C(F)(F)F)OC3=O)C(=O)O4)OC2=O)=C(O)O1
InChIInChI=1S/C34H23F9O16/c1-28(32(35,36)37)52-20(44)16(21(45)53-28)8-4-2-5-9-17-22(46)54-29(55-23(17)47)12-14-30(15-13-29)56-24(48)18(25(49)57-30)10-6-3-7-11-19-26(50)58-31(33(38,39)40,34(41,42)43)59-27(19)51/h2-11,44,50H,12-15H2,1H3/b5-2+,6-3+,8-4+,11-7+,17-9-,18-10-
InChIKeyFJSPAXRHVMNFFW-OIKYAMROSA-N
MW858.52 g/mol
LogP5.02
Rot. Bonds6

About 3-[(2E,4E)-5-[4-hydroxy-2-methyl-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-[4-hydroxy-2-methyl-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 59705936) has the molecular formula C34H23F9O16 and a molecular weight of 858.52 g/mol. Its IUPAC name is 3-[(2E,4E)-5-[4-hydroxy-2-methyl-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-[4-hydroxy-2-methyl-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 CID59705936
Molecular FormulaC34H23F9O16
Molecular Weight858.52 g/mol
Exact Mass858.08
IUPAC Name3-[(2E,4E)-5-[4-hydroxy-2-methyl-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
SMILESCC1(C(F)(F)F)OC(=O)C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC(C(F)(F)F)(C(F)(F)F)OC3=O)C(=O)O4)OC2=O)=C(O)O1
InChIInChI=1S/C34H23F9O16/c1-28(32(35,36)37)52-20(44)16(21(45)53-28)8-4-2-5-9-17-22(46)54-29(55-23(17)47)12-14-30(15-13-29)56-24(48)18(25(49)57-30)10-6-3-7-11-19-26(50)58-31(33(38,39)40,34(41,42)43)59-27(19)51/h2-11,44,50H,12-15H2,1H3/b5-2+,6-3+,8-4+,11-7+,17-9-,18-10-
InChIKeyFJSPAXRHVMNFFW-OIKYAMROSA-N
XLogP5.02
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.52
LogP ≤ 55.02
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'}

Analyze 3-[(2E,4E)-5-[4-hydroxy-2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5-[4-hydroxy-2-methyl-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-[4-hydroxy-2-methyl-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 59705936) is 3-[(2E,4E)-5-[4-hydroxy-2-methyl-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-[4-hydroxy-2-methyl-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-[4-hydroxy-2-methyl-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 CC1(C(F)(F)F)OC(=O)C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC(C(F)(F)F)(C(F)(F)F)OC3=O)C(=O)O4)OC2=O)=C(O)O1.
What is the InChIKey of 3-[(2E,4E)-5-[4-hydroxy-2-methyl-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 FJSPAXRHVMNFFW-OIKYAMROSA-N. The full InChI is InChI=1S/C34H23F9O16/c1-28(32(35,36)37)52-20(44)16(21(45)53-28)8-4-2-5-9-17-22(46)54-29(55-23(17)47)12-14-30(15-13-29)56-24(48)18(25(49)57-30)10-6-3-7-11-19-26(50)58-31(33(38,39)40,34(41,42)43)59-27(19)51/h2-11,44,50H,12-15H2,1H3/b5-2+,6-3+,8-4+,11-7+,17-9-,18-10-.
What are the key properties of 3-[(2E,4E)-5-[4-hydroxy-2-methyl-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-[4-hydroxy-2-methyl-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 858.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5-[4-hydroxy-2-methyl-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 59705936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).