3-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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

C51H34F12O24 — CID 76575395

About 3-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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 76575395) has the molecular formula C51H34F12O24 and a molecular weight of 1258.78 g/mol. Its IUPAC name is 3-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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 Name: 3-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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: 76575395
• Molecular Formula: C51H34F12O24
• Molecular Weight: 1258.78 g/mol
• Exact Mass: 1258.12
• IUPAC Name: 3-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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
• SMILES: O=C1OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C(O)OC(C(F)(F)F)(C(F)(F)F)OC2=O)C(=O)O3)OC(=O)C1=CC=CC=CC1=C(O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C(O)OC(C(F)(F)F)(C(F)(F)F)OC2=O)C(=O)O3)OC1=O
• InChI: InChI=1S/C51H34F12O24/c52-48(53,54)46(49(55,56)57)84-38(72)28(39(73)85-46)14-8-2-6-12-26-34(68)80-44(81-35(26)69)20-16-42(17-21-44)76-30(64)24(31(65)77-42)10-4-1-5-11-25-32(66)78-43(79-33(25)67)18-22-45(23-19-43)82-36(70)27(37(71)83-45)13-7-3-9-15-29-40(74)86-47(50(58,59)60,51(61,62)63)87-41(29)75/h1-15,64,72,74H,16-23H2/b5-1?,6-2?,7-3?,10-4?,14-8?,15-9?,25-11-,26-12-,27-13-
• InChIKey: VROVMULRBWGOJY-CUWAHAILSA-N
• XLogP: 7.01
• TPSA: 325.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.78
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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 3-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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 76575395) is 3-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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(=CC=CC=CC2=C(O)OC(C(F)(F)F)(C(F)(F)F)OC2=O)C(=O)O3)OC(=O)C1=CC=CC=CC1=C(O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C(O)OC(C(F)(F)F)(C(F)(F)F)OC2=O)C(=O)O3)OC1=O.

What is the InChIKey of 3-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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 VROVMULRBWGOJY-CUWAHAILSA-N. The full InChI is InChI=1S/C51H34F12O24/c52-48(53,54)46(49(55,56)57)84-38(72)28(39(73)85-46)14-8-2-6-12-26-34(68)80-44(81-35(26)69)20-16-42(17-21-44)76-30(64)24(31(65)77-42)10-4-1-5-11-25-32(66)78-43(79-33(25)67)18-22-45(23-19-43)82-36(70)27(37(71)83-45)13-7-3-9-15-29-40(74)86-47(50(58,59)60,51(61,62)63)87-41(29)75/h1-15,64,72,74H,16-23H2/b5-1?,6-2?,7-3?,10-4?,14-8?,15-9?,25-11-,26-12-,27-13-.

What are the key properties of 3-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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 1258.78 g/mol, XLogP of 7.01, 9 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-hydroxy-12-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-12-[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 76575395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).