3,12-bis[(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

C34H20F12O16 — CID 58904220

IUPAC3,12-bis[(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
SMILESO=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
InChIInChI=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/b3-1+,4-2+,9-5+,10-6+,15-7-,16-8-
InChIKeyBRARBEWYBONTPW-XRSIZOJHSA-N
MW912.49 g/mol
LogP5.56
Rot. Bonds6

About 3,12-bis[(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

3,12-bis[(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 58904220) has the molecular formula C34H20F12O16 and a molecular weight of 912.49 g/mol. Its IUPAC name is 3,12-bis[(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 Name3,12-bis[(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 CID58904220
Molecular FormulaC34H20F12O16
Molecular Weight912.49 g/mol
Exact Mass912.06
IUPAC Name3,12-bis[(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
SMILESO=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
InChIInChI=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/b3-1+,4-2+,9-5+,10-6+,15-7-,16-8-
InChIKeyBRARBEWYBONTPW-XRSIZOJHSA-N
XLogP5.56
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.49
LogP ≤ 55.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,12-bis[(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 3,12-bis[(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 58904220) is 3,12-bis[(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 3,12-bis[(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 3,12-bis[(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 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 3,12-bis[(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 BRARBEWYBONTPW-XRSIZOJHSA-N. 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/b3-1+,4-2+,9-5+,10-6+,15-7-,16-8-.
What are the key properties of 3,12-bis[(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?
3,12-bis[(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 912.49 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-bis[(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 58904220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).