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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate

C34H18F12O16-2 — CID 58904219

About 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate

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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate (PubChem CID 58904219) has the molecular formula C34H18F12O16-2 and a molecular weight of 910.48 g/mol. Its IUPAC name is 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate.

Molecular Properties

• Compound Name: 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate
• PubChem CID: 58904219
• Molecular Formula: C34H18F12O16-2
• Molecular Weight: 910.48 g/mol
• Exact Mass: 910.04
• IUPAC Name: 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate
• SMILES: 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(C(F)(F)F)(C(F)(F)F)OC1=O
• InChI: InChI=1S/C34H20F12O16/c35-31(36,37)29(32(38,39)40)59-23(51)17(24(52)60-29)9-5-1-3-7-15-19(47)55-27(56-20(15)48)11-13-28(14-12-27)57-21(49)16(22(50)58-28)8-4-2-6-10-18-25(53)61-30(33(41,42)43,34(44,45)46)62-26(18)54/h1-10,51,53H,11-14H2/p-2/b3-1+,4-2+,9-5+,10-6+,15-7-,16-8-
• InChIKey: BRARBEWYBONTPW-XRSIZOJHSA-L
• XLogP: 3.16
• TPSA: 222.38 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.48
LogP ≤ 5	3.16
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 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate?

The IUPAC name of 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate (CID 58904219) is 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate.

What is the SMILES notation for 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate?

The canonical SMILES for 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate 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(C(F)(F)F)(C(F)(F)F)OC1=O.

What is the InChIKey of 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate?

The InChIKey is BRARBEWYBONTPW-XRSIZOJHSA-L. The full InChI is InChI=1S/C34H20F12O16/c35-31(36,37)29(32(38,39)40)59-23(51)17(24(52)60-29)9-5-1-3-7-15-19(47)55-27(56-20(15)48)11-13-28(14-12-27)57-21(49)16(22(50)58-28)8-4-2-6-10-18-25(53)61-30(33(41,42)43,34(44,45)46)62-26(18)54/h1-10,51,53H,11-14H2/p-2/b3-1+,4-2+,9-5+,10-6+,15-7-,16-8-.

What are the key properties of 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate?

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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate has a molecular weight of 910.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate is sourced from PubChem (CID 58904219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).