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

C52H36F12O24 — CID 173472076

IUPAC3-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
SMILESCOC1=C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C(O)OC(C(F)(F)F)(C(F)(F)F)OC3=O)C(=O)O4)OC2=O)C(=O)OC2(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)O1
InChIInChI=1S/C52H36F12O24/c1-76-42-30(41(75)83-46(88-42)23-21-45(22-24-46)81-35(69)26(36(70)82-45)12-6-3-8-15-29-39(73)86-48(51(59,60)61,52(62,63)64)87-40(29)74)16-10-4-9-13-27-33(67)79-44(80-34(27)68)19-17-43(18-20-44)77-31(65)25(32(66)78-43)11-5-2-7-14-28-37(71)84-47(49(53,54)55,50(56,57)58)85-38(28)72/h2-16,71,73H,17-24H2,1H3/b5-2?,6-3+,9-4+,14-7?,15-8+,16-10+,25-11-,26-12-,27-13-
InChIKeyPIURWCZUEIGZNC-AZMCAZFFSA-N
MW1272.81 g/mol
LogP7.10
Rot. Bonds10

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

3-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (PubChem CID 173472076) has the molecular formula C52H36F12O24 and a molecular weight of 1272.81 g/mol. Its IUPAC name is 3-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone.

Molecular Properties

Compound Name3-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
PubChem CID173472076
Molecular FormulaC52H36F12O24
Molecular Weight1272.81 g/mol
Exact Mass1272.14
IUPAC Name3-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
SMILESCOC1=C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C(O)OC(C(F)(F)F)(C(F)(F)F)OC3=O)C(=O)O4)OC2=O)C(=O)OC2(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)O1
InChIInChI=1S/C52H36F12O24/c1-76-42-30(41(75)83-46(88-42)23-21-45(22-24-46)81-35(69)26(36(70)82-45)12-6-3-8-15-29-39(73)86-48(51(59,60)61,52(62,63)64)87-40(29)74)16-10-4-9-13-27-33(67)79-44(80-34(27)68)19-17-43(18-20-44)77-31(65)25(32(66)78-43)11-5-2-7-14-28-37(71)84-47(49(53,54)55,50(56,57)58)85-38(28)72/h2-16,71,73H,17-24H2,1H3/b5-2?,6-3+,9-4+,14-7?,15-8+,16-10+,25-11-,26-12-,27-13-
InChIKeyPIURWCZUEIGZNC-AZMCAZFFSA-N
XLogP7.10
TPSA314.08 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.81
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

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-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-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-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-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-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (CID 173472076) is 3-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-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-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-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-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is COC1=C(/C=C/C=C/C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C(O)OC(C(F)(F)F)(C(F)(F)F)OC3=O)C(=O)O4)OC2=O)C(=O)OC2(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)O1.
What is the InChIKey of 3-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The InChIKey is PIURWCZUEIGZNC-AZMCAZFFSA-N. The full InChI is InChI=1S/C52H36F12O24/c1-76-42-30(41(75)83-46(88-42)23-21-45(22-24-46)81-35(69)26(36(70)82-45)12-6-3-8-15-29-39(73)86-48(51(59,60)61,52(62,63)64)87-40(29)74)16-10-4-9-13-27-33(67)79-44(80-34(27)68)19-17-43(18-20-44)77-31(65)25(32(66)78-43)11-5-2-7-14-28-37(71)84-47(49(53,54)55,50(56,57)58)85-38(28)72/h2-16,71,73H,17-24H2,1H3/b5-2?,6-3+,9-4+,14-7?,15-8+,16-10+,25-11-,26-12-,27-13-.
What are the key properties of 3-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
3-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-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 1272.81 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2-methoxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-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 173472076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).