[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione

C82H106N6O24 — CID 162136731

IUPAC[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESC#CCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC.CCC1OC(OCCOCCOCCN=[N+]=[N-])C(OC(C)=O)C(C)C1C.CCC1OC(OCCOCCOCCn2cc(COc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(O)c(OC)c4)cc3OC)nn2)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C41H53N3O12.C24H22O6.C17H31N3O6/c1-7-36-27(2)28(3)40(55-29(4)45)41(56-36)53-21-20-52-19-18-51-17-16-44-25-32(42-43-44)26-54-37-15-11-31(23-39(37)50-6)9-13-34(47)24-33(46)12-8-30-10-14-35(48)38(22-30)49-5;1-4-13-30-22-12-8-18(15-24(22)29-3)6-10-20(26)16-19(25)9-5-17-7-11-21(27)23(14-17)28-2;1-5-15-12(2)13(3)16(25-14(4)21)17(26-15)24-11-10-23-9-8-22-7-6-19-20-18/h8-15,22-23,25,27-28,36,40-41,48H,7,16-21,24,26H2,1-6H3;1,5-12,14-15,27H,13,16H2,2-3H3;12-13,15-17H,5-11H2,1-4H3/b12-8+,13-9+;9-5+,10-6+;
InChIKeyZJJUDZXJXOOJPI-AHPMAPNQSA-N
MW1559.77 g/mol
LogP11.59
Rot. Bonds45

About [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione

[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 162136731) has the molecular formula C82H106N6O24 and a molecular weight of 1559.77 g/mol. Its IUPAC name is [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID162136731
Molecular FormulaC82H106N6O24
Molecular Weight1559.77 g/mol
Exact Mass1558.73
IUPAC Name[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESC#CCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC.CCC1OC(OCCOCCOCCN=[N+]=[N-])C(OC(C)=O)C(C)C1C.CCC1OC(OCCOCCOCCn2cc(COc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(O)c(OC)c4)cc3OC)nn2)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C41H53N3O12.C24H22O6.C17H31N3O6/c1-7-36-27(2)28(3)40(55-29(4)45)41(56-36)53-21-20-52-19-18-51-17-16-44-25-32(42-43-44)26-54-37-15-11-31(23-39(37)50-6)9-13-34(47)24-33(46)12-8-30-10-14-35(48)38(22-30)49-5;1-4-13-30-22-12-8-18(15-24(22)29-3)6-10-20(26)16-19(25)9-5-17-7-11-21(27)23(14-17)28-2;1-5-15-12(2)13(3)16(25-14(4)21)17(26-15)24-11-10-23-9-8-22-7-6-19-20-18/h8-15,22-23,25,27-28,36,40-41,48H,7,16-21,24,26H2,1-6H3;1,5-12,14-15,27H,13,16H2,2-3H3;12-13,15-17H,5-11H2,1-4H3/b12-8+,13-9+;9-5+,10-6+;
InChIKeyZJJUDZXJXOOJPI-AHPMAPNQSA-N
XLogP11.59
TPSA370.03 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.77
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione with MolForge

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Related Compounds

[(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one
CID 167608408
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate
CID 165402412
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
[(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate
CID 175626755
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[4-(azidomethyl)triazol-1-yl]methyl]-2-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-3-yl] acetate
CID 102487964
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 91543491

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione (CID 162136731) is [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione is C#CCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC.CCC1OC(OCCOCCOCCN=[N+]=[N-])C(OC(C)=O)C(C)C1C.CCC1OC(OCCOCCOCCn2cc(COc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(O)c(OC)c4)cc3OC)nn2)C(OC(C)=O)C(C)C1C.
What is the InChIKey of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is ZJJUDZXJXOOJPI-AHPMAPNQSA-N. The full InChI is InChI=1S/C41H53N3O12.C24H22O6.C17H31N3O6/c1-7-36-27(2)28(3)40(55-29(4)45)41(56-36)53-21-20-52-19-18-51-17-16-44-25-32(42-43-44)26-54-37-15-11-31(23-39(37)50-6)9-13-34(47)24-33(46)12-8-30-10-14-35(48)38(22-30)49-5;1-4-13-30-22-12-8-18(15-24(22)29-3)6-10-20(26)16-19(25)9-5-17-7-11-21(27)23(14-17)28-2;1-5-15-12(2)13(3)16(25-14(4)21)17(26-15)24-11-10-23-9-8-22-7-6-19-20-18/h8-15,22-23,25,27-28,36,40-41,48H,7,16-21,24,26H2,1-6H3;1,5-12,14-15,27H,13,16H2,2-3H3;12-13,15-17H,5-11H2,1-4H3/b12-8+,13-9+;9-5+,10-6+;.
What are the key properties of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione?
[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 1559.77 g/mol, XLogP of 11.59, 45 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[6-ethyl-2-[2-[2-[2-[4-[[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-4,5-dimethyloxan-3-yl] acetate;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 162136731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).