sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide

C155H235NNaO53P7Si4 — CID 159387167

IUPACsodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide
SMILESCCOC(=O)[C@H](C)NP(C)(=O)C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.CCOC(=O)[C@H](C)O.CCOC(=O)[C@H](C)OP(C)(=O)C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.CCOC(=O)[C@H](C)OP(C)(=O)C/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CP(C)(=O)O[C@@H](C)C(=O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(=O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(C)=O)C(=O)OC2.[Na+].[OH-]
InChIInChI=1S/C26H41O8PSi.C22H35O5PSi.C21H30NO7P.C21H29O8P.C21H33O6PSi.C20H31O7PSi.C19H25O8P.C5H10O3.Na.H2O/c1-10-31-25(27)19(4)34-35(6,29)16-17(2)11-12-20-23(30-5)18(3)21-15-33-26(28)22(21)24(20)32-13-14-36(7,8)9;1-15(14-28(4,5)24)9-10-17-20(25-3)16(2)18-13-27-22(23)19(18)21(17)26-11-12-29(6,7)8;1-7-28-20(24)14(4)22-30(6,26)11-12(2)8-9-15-18(23)17-16(10-29-21(17)25)13(3)19(15)27-5;1-7-27-20(23)14(4)29-30(6,25)11-12(2)8-9-15-18(22)17-16(10-28-21(17)24)13(3)19(15)26-5;1-14(13-28(4,23)24)8-9-16-19(25-3)15(2)17-12-27-21(22)18(17)20(16)26-10-11-29(5,6)7;1-13(12-28(22,23)24)7-8-15-18(25-3)14(2)16-11-27-20(21)17(16)19(15)26-9-10-29(4,5)6;1-10(9-28(5,24)27-12(3)18(21)22)6-7-13-16(20)15-14(8-26-19(15)23)11(2)17(13)25-4;1-3-8-5(7)4(2)6;;/h11,19H,10,12-16H2,1-9H3;9H,10-14H2,1-8H3;8,14,23H,7,9-11H2,1-6H3,(H,22,26);8,14,22H,7,9-11H2,1-6H3;8H,9-13H2,1-7H3,(H,23,24);7H,8-12H2,1-6H3,(H2,22,23,24);6,12,20H,7-9H2,1-5H3,(H,21,22);4,6H,3H2,1-2H3;;1H2/q;;;;;;;;+1;/p-1/b17-11+;15-9+;2*12-8+;14-8+;13-7+;10-6+;;;/t19-,35?;;2*14-,30?;;;12-,28?;4-;;/m0.00..00../s1
InChIKeyLLQJADIIAYVJMT-LAFBEYHHSA-M
MW3312.69 g/mol
LogP27.18
Rot. Bonds68

About sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide

sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide (PubChem CID 159387167) has the molecular formula C155H235NNaO53P7Si4 and a molecular weight of 3312.69 g/mol. Its IUPAC name is sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide.

Molecular Properties

Compound Namesodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide
PubChem CID159387167
Molecular FormulaC155H235NNaO53P7Si4
Molecular Weight3312.69 g/mol
Exact Mass3310.29
IUPAC Namesodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide
SMILESCCOC(=O)[C@H](C)NP(C)(=O)C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.CCOC(=O)[C@H](C)O.CCOC(=O)[C@H](C)OP(C)(=O)C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.CCOC(=O)[C@H](C)OP(C)(=O)C/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CP(C)(=O)O[C@@H](C)C(=O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(=O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(C)=O)C(=O)OC2.[Na+].[OH-]
InChIInChI=1S/C26H41O8PSi.C22H35O5PSi.C21H30NO7P.C21H29O8P.C21H33O6PSi.C20H31O7PSi.C19H25O8P.C5H10O3.Na.H2O/c1-10-31-25(27)19(4)34-35(6,29)16-17(2)11-12-20-23(30-5)18(3)21-15-33-26(28)22(21)24(20)32-13-14-36(7,8)9;1-15(14-28(4,5)24)9-10-17-20(25-3)16(2)18-13-27-22(23)19(18)21(17)26-11-12-29(6,7)8;1-7-28-20(24)14(4)22-30(6,26)11-12(2)8-9-15-18(23)17-16(10-29-21(17)25)13(3)19(15)27-5;1-7-27-20(23)14(4)29-30(6,25)11-12(2)8-9-15-18(22)17-16(10-28-21(17)24)13(3)19(15)26-5;1-14(13-28(4,23)24)8-9-16-19(25-3)15(2)17-12-27-21(22)18(17)20(16)26-10-11-29(5,6)7;1-13(12-28(22,23)24)7-8-15-18(25-3)14(2)16-11-27-20(21)17(16)19(15)26-9-10-29(4,5)6;1-10(9-28(5,24)27-12(3)18(21)22)6-7-13-16(20)15-14(8-26-19(15)23)11(2)17(13)25-4;1-3-8-5(7)4(2)6;;/h11,19H,10,12-16H2,1-9H3;9H,10-14H2,1-8H3;8,14,23H,7,9-11H2,1-6H3,(H,22,26);8,14,22H,7,9-11H2,1-6H3;8H,9-13H2,1-7H3,(H,23,24);7H,8-12H2,1-6H3,(H2,22,23,24);6,12,20H,7-9H2,1-5H3,(H,21,22);4,6H,3H2,1-2H3;;1H2/q;;;;;;;;+1;/p-1/b17-11+;15-9+;2*12-8+;14-8+;13-7+;10-6+;;;/t19-,35?;;2*14-,30?;;;12-,28?;4-;;/m0.00..00../s1
InChIKeyLLQJADIIAYVJMT-LAFBEYHHSA-M
XLogP27.18
TPSA758.95 Ų
H-Bond Donors9
H-Bond Acceptors49
Rotatable Bonds68
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003312.69
LogP ≤ 527.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl]phosphinic acid
CID 59794522
(2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid
CID 158582248
(2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid
CID 90955590
ethaneperoxoic acid;ethyl (2S)-2-[2-acetamidoethyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]methyl-phenoxyphosphoryl]oxypropanoate;ethyl (2S)-2-[[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]methyl-phenoxyphosphoryl]oxypropanoate;(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enal
CID 158842373
6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 57459871
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
acetonitrile;[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-1-methoxy-4-methyl-1-oxohex-4-en-2-yl]phosphonic acid;methyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-[methoxy(methyl)phosphoryl]-4-methylhex-4-enoate
CID 159515926
2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine
CID 159519740
(E)-N-(2-diethoxyphosphorylethyl)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enamide;2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethylphosphonic acid
CID 162125770
ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate
CID 71210659

Frequently Asked Questions

What is the IUPAC name of sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide?
The IUPAC name of sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide (CID 159387167) is sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide.
What is the SMILES notation for sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide?
The canonical SMILES for sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide is CCOC(=O)[C@H](C)NP(C)(=O)C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.CCOC(=O)[C@H](C)O.CCOC(=O)[C@H](C)OP(C)(=O)C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.CCOC(=O)[C@H](C)OP(C)(=O)C/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CP(C)(=O)O[C@@H](C)C(=O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(=O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(C)=O)C(=O)OC2.[Na+].[OH-].
What is the InChIKey of sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide?
The InChIKey is LLQJADIIAYVJMT-LAFBEYHHSA-M. The full InChI is InChI=1S/C26H41O8PSi.C22H35O5PSi.C21H30NO7P.C21H29O8P.C21H33O6PSi.C20H31O7PSi.C19H25O8P.C5H10O3.Na.H2O/c1-10-31-25(27)19(4)34-35(6,29)16-17(2)11-12-20-23(30-5)18(3)21-15-33-26(28)22(21)24(20)32-13-14-36(7,8)9;1-15(14-28(4,5)24)9-10-17-20(25-3)16(2)18-13-27-22(23)19(18)21(17)26-11-12-29(6,7)8;1-7-28-20(24)14(4)22-30(6,26)11-12(2)8-9-15-18(23)17-16(10-29-21(17)25)13(3)19(15)27-5;1-7-27-20(23)14(4)29-30(6,25)11-12(2)8-9-15-18(22)17-16(10-28-21(17)24)13(3)19(15)26-5;1-14(13-28(4,23)24)8-9-16-19(25-3)15(2)17-12-27-21(22)18(17)20(16)26-10-11-29(5,6)7;1-13(12-28(22,23)24)7-8-15-18(25-3)14(2)16-11-27-20(21)17(16)19(15)26-9-10-29(4,5)6;1-10(9-28(5,24)27-12(3)18(21)22)6-7-13-16(20)15-14(8-26-19(15)23)11(2)17(13)25-4;1-3-8-5(7)4(2)6;;/h11,19H,10,12-16H2,1-9H3;9H,10-14H2,1-8H3;8,14,23H,7,9-11H2,1-6H3,(H,22,26);8,14,22H,7,9-11H2,1-6H3;8H,9-13H2,1-7H3,(H,23,24);7H,8-12H2,1-6H3,(H2,22,23,24);6,12,20H,7-9H2,1-5H3,(H,21,22);4,6H,3H2,1-2H3;;1H2/q;;;;;;;;+1;/p-1/b17-11+;15-9+;2*12-8+;14-8+;13-7+;10-6+;;;/t19-,35?;;2*14-,30?;;;12-,28?;4-;;/m0.00..00../s1.
What are the key properties of sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide?
sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide has a molecular weight of 3312.69 g/mol, XLogP of 27.18, 68 rotatable bonds, 9 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide is sourced from PubChem (CID 159387167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).