3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol

C86H105N3O18+2 — CID 157233174

IUPAC3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol
SMILESC.C.CC(/C=C/C1=C(O)OC2(CCCCCCC2)OC1=O)=C\C=C1C(=O)OC2(CCCCCCC2)OC1=O.Cc1cc[n+](-c2ccc(O)c(CON3CCCC3)c2)cc1.Cc1cc[n+](-c2cccc3ccccc23)cc1.O=C1OC2(CCCCC2)OC(=O)C1=C/C=C/C=C/C1=C(O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C28H36O8.C23H26O8.C17H20N2O2.C16H14N.2CH4/c1-20(12-14-21-23(29)33-27(34-24(21)30)16-8-4-2-5-9-17-27)13-15-22-25(31)35-28(36-26(22)32)18-10-6-3-7-11-19-28;24-18-16(19(25)29-22(28-18)12-6-2-7-13-22)10-4-1-5-11-17-20(26)30-23(31-21(17)27)14-8-3-9-15-23;1-14-6-10-18(11-7-14)16-4-5-17(20)15(12-16)13-21-19-8-2-3-9-19;1-13-9-11-17(12-10-13)16-8-4-6-14-5-2-3-7-15(14)16;;/h12-15,29H,2-11,16-19H2,1H3;1,4-5,10-11,24H,2-3,6-9,12-15H2;4-7,10-12H,2-3,8-9,13H2,1H3;2-12H,1H3;2*1H4/q;;;+1;;/p+1/b14-12+,20-13+;5-1+,10-4+;;;;
InChIKeyAUIKFNHRRCBWLD-DLDHRXBNSA-O
MW1468.79 g/mol
LogP16.73
Rot. Bonds11

About 3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol

3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol (PubChem CID 157233174) has the molecular formula C86H105N3O18+2 and a molecular weight of 1468.79 g/mol. Its IUPAC name is 3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol.

Molecular Properties

Compound Name3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol
PubChem CID157233174
Molecular FormulaC86H105N3O18+2
Molecular Weight1468.79 g/mol
Exact Mass1467.74
IUPAC Name3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol
SMILESC.C.CC(/C=C/C1=C(O)OC2(CCCCCCC2)OC1=O)=C\C=C1C(=O)OC2(CCCCCCC2)OC1=O.Cc1cc[n+](-c2ccc(O)c(CON3CCCC3)c2)cc1.Cc1cc[n+](-c2cccc3ccccc23)cc1.O=C1OC2(CCCCC2)OC(=O)C1=C/C=C/C=C/C1=C(O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C28H36O8.C23H26O8.C17H20N2O2.C16H14N.2CH4/c1-20(12-14-21-23(29)33-27(34-24(21)30)16-8-4-2-5-9-17-27)13-15-22-25(31)35-28(36-26(22)32)18-10-6-3-7-11-19-28;24-18-16(19(25)29-22(28-18)12-6-2-7-13-22)10-4-1-5-11-17-20(26)30-23(31-21(17)27)14-8-3-9-15-23;1-14-6-10-18(11-7-14)16-4-5-17(20)15(12-16)13-21-19-8-2-3-9-19;1-13-9-11-17(12-10-13)16-8-4-6-14-5-2-3-7-15(14)16;;/h12-15,29H,2-11,16-19H2,1H3;1,4-5,10-11,24H,2-3,6-9,12-15H2;4-7,10-12H,2-3,8-9,13H2,1H3;2-12H,1H3;2*1H4/q;;;+1;;/p+1/b14-12+,20-13+;5-1+,10-4+;;;;
InChIKeyAUIKFNHRRCBWLD-DLDHRXBNSA-O
XLogP16.73
TPSA257.18 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.79
LogP ≤ 516.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol?
The IUPAC name of 3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol (CID 157233174) is 3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol.
What is the SMILES notation for 3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol?
The canonical SMILES for 3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol is C.C.CC(/C=C/C1=C(O)OC2(CCCCCCC2)OC1=O)=C\C=C1C(=O)OC2(CCCCCCC2)OC1=O.Cc1cc[n+](-c2ccc(O)c(CON3CCCC3)c2)cc1.Cc1cc[n+](-c2cccc3ccccc23)cc1.O=C1OC2(CCCCC2)OC(=O)C1=C/C=C/C=C/C1=C(O)OC2(CCCCC2)OC1=O.
What is the InChIKey of 3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol?
The InChIKey is AUIKFNHRRCBWLD-DLDHRXBNSA-O. The full InChI is InChI=1S/C28H36O8.C23H26O8.C17H20N2O2.C16H14N.2CH4/c1-20(12-14-21-23(29)33-27(34-24(21)30)16-8-4-2-5-9-17-27)13-15-22-25(31)35-28(36-26(22)32)18-10-6-3-7-11-19-28;24-18-16(19(25)29-22(28-18)12-6-2-7-13-22)10-4-1-5-11-17-20(26)30-23(31-21(17)27)14-8-3-9-15-23;1-14-6-10-18(11-7-14)16-4-5-17(20)15(12-16)13-21-19-8-2-3-9-19;1-13-9-11-17(12-10-13)16-8-4-6-14-5-2-3-7-15(14)16;;/h12-15,29H,2-11,16-19H2,1H3;1,4-5,10-11,24H,2-3,6-9,12-15H2;4-7,10-12H,2-3,8-9,13H2,1H3;2-12H,1H3;2*1H4/q;;;+1;;/p+1/b14-12+,20-13+;5-1+,10-4+;;;;.
What are the key properties of 3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol?
3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol has a molecular weight of 1468.79 g/mol, XLogP of 16.73, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.7]tridec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-1,5-dioxaspiro[5.7]tridecane-2,4-dione;3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione;methane;4-methyl-1-naphthalen-1-ylpyridin-1-ium;4-(4-methylpyridin-1-ium-1-yl)-2-(pyrrolidin-1-yloxymethyl)phenol is sourced from PubChem (CID 157233174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).