2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate

C34H21F9O16-2 — CID 59705935

About 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate

2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate (PubChem CID 59705935) has the molecular formula C34H21F9O16-2 and a molecular weight of 856.51 g/mol. Its IUPAC name is 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate.

Molecular Properties

• Compound Name: 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate
• PubChem CID: 59705935
• Molecular Formula: C34H21F9O16-2
• Molecular Weight: 856.51 g/mol
• Exact Mass: 856.07
• IUPAC Name: 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate
• SMILES: 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
• InChI: 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/p-2/b5-2+,6-3+,8-4+,11-7+,17-9-,18-10-
• InChIKey: FJSPAXRHVMNFFW-OIKYAMROSA-L
• XLogP: 2.62
• TPSA: 222.38 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.51
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate?

The IUPAC name of 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate (CID 59705935) is 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate.

What is the SMILES notation for 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate?

The canonical SMILES for 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate 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 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate?

The InChIKey is FJSPAXRHVMNFFW-OIKYAMROSA-L. 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/p-2/b5-2+,6-3+,8-4+,11-7+,17-9-,18-10-.

What are the key properties of 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate?

2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate has a molecular weight of 856.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate is sourced from PubChem (CID 59705935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).