(1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate

C35H24F12O16 — CID 173472080

IUPAC(1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate
SMILESCC(=CC=CC=CC1=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)OC1=O)C(=O)OC(OC=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H24F12O16/c1-17(21(49)61-30(56-16-48,32(36,37)38)33(39,40)41)8-4-2-5-9-18-22(50)57-28(58-23(18)51)12-14-29(15-13-28)59-24(52)19(25(53)60-29)10-6-3-7-11-20-26(54)62-31(34(42,43)44,35(45,46)47)63-27(20)55/h2-11,16,50,54H,12-15H2,1H3/b4-2?,6-3+,9-5?,11-7+,17-8?,19-10-
InChIKeyGDDZQNBJRNAKIE-SWPPXTIDSA-N
MW928.54 g/mol
LogP6.19
Rot. Bonds10

About (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate

(1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate (PubChem CID 173472080) has the molecular formula C35H24F12O16 and a molecular weight of 928.54 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate
PubChem CID173472080
Molecular FormulaC35H24F12O16
Molecular Weight928.54 g/mol
Exact Mass928.09
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate
SMILESCC(=CC=CC=CC1=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)OC1=O)C(=O)OC(OC=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H24F12O16/c1-17(21(49)61-30(56-16-48,32(36,37)38)33(39,40)41)8-4-2-5-9-18-22(50)57-28(58-23(18)51)12-14-29(15-13-28)59-24(52)19(25(53)60-29)10-6-3-7-11-20-26(54)62-31(34(42,43)44,35(45,46)47)63-27(20)55/h2-11,16,50,54H,12-15H2,1H3/b4-2?,6-3+,9-5?,11-7+,17-8?,19-10-
InChIKeyGDDZQNBJRNAKIE-SWPPXTIDSA-N
XLogP6.19
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.54
LogP ≤ 56.19
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate (CID 173472080) is (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate is CC(=CC=CC=CC1=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)OC1=O)C(=O)OC(OC=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate?
The InChIKey is GDDZQNBJRNAKIE-SWPPXTIDSA-N. The full InChI is InChI=1S/C35H24F12O16/c1-17(21(49)61-30(56-16-48,32(36,37)38)33(39,40)41)8-4-2-5-9-18-22(50)57-28(58-23(18)51)12-14-29(15-13-28)59-24(52)19(25(53)60-29)10-6-3-7-11-20-26(54)62-31(34(42,43)44,35(45,46)47)63-27(20)55/h2-11,16,50,54H,12-15H2,1H3/b4-2?,6-3+,9-5?,11-7+,17-8?,19-10-.
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate?
(1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate has a molecular weight of 928.54 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,3-hexafluoro-2-formyloxypropan-2-yl) 7-[2-hydroxy-12-[(2E,4E)-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]-2-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 173472080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).