[1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate

C35H27F9O16 — CID 89279507

IUPAC[1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate
SMILESC=C(O)OC(C)(OC(=O)/C=C\C=C\C=C\C1C(=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)OC1=O)C(F)(F)F
InChIInChI=1S/C35H27F9O16/c1-18(45)53-29(2,33(36,37)38)54-22(46)13-9-4-3-6-10-19-23(47)55-30(56-24(19)48)14-16-31(17-15-30)57-25(49)20(26(50)58-31)11-7-5-8-12-21-27(51)59-32(34(39,40)41,35(42,43)44)60-28(21)52/h3-13,19,45,51H,1,14-17H2,2H3/b4-3+,7-5+,10-6+,12-8+,13-9-,20-11-
InChIKeyMPSKCYJONOUNKH-LNKRBANRSA-N
MW874.57 g/mol
LogP5.51
Rot. Bonds10

About [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate

[1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate (PubChem CID 89279507) has the molecular formula C35H27F9O16 and a molecular weight of 874.57 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate
PubChem CID89279507
Molecular FormulaC35H27F9O16
Molecular Weight874.57 g/mol
Exact Mass874.12
IUPAC Name[1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate
SMILESC=C(O)OC(C)(OC(=O)/C=C\C=C\C=C\C1C(=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)OC1=O)C(F)(F)F
InChIInChI=1S/C35H27F9O16/c1-18(45)53-29(2,33(36,37)38)54-22(46)13-9-4-3-6-10-19-23(47)55-30(56-24(19)48)14-16-31(17-15-30)57-25(49)20(26(50)58-31)11-7-5-8-12-21-27(51)59-32(34(39,40)41,35(42,43)44)60-28(21)52/h3-13,19,45,51H,1,14-17H2,2H3/b4-3+,7-5+,10-6+,12-8+,13-9-,20-11-
InChIKeyMPSKCYJONOUNKH-LNKRBANRSA-N
XLogP5.51
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.57
LogP ≤ 55.51
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate?
The IUPAC name of [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate (CID 89279507) is [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate.
What is the SMILES notation for [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate?
The canonical SMILES for [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate is C=C(O)OC(C)(OC(=O)/C=C\C=C\C=C\C1C(=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)OC1=O)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate?
The InChIKey is MPSKCYJONOUNKH-LNKRBANRSA-N. The full InChI is InChI=1S/C35H27F9O16/c1-18(45)53-29(2,33(36,37)38)54-22(46)13-9-4-3-6-10-19-23(47)55-30(56-24(19)48)14-16-31(17-15-30)57-25(49)20(26(50)58-31)11-7-5-8-12-21-27(51)59-32(34(39,40)41,35(42,43)44)60-28(21)52/h3-13,19,45,51H,1,14-17H2,2H3/b4-3+,7-5+,10-6+,12-8+,13-9-,20-11-.
What are the key properties of [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate?
[1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate has a molecular weight of 874.57 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-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-yl]hepta-2,4,6-trienoate is sourced from PubChem (CID 89279507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).