1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate

C52H92O9Si3 — CID 90215260

IUPAC1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H92O9Si3/c1-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-46(54)57-41-43(2)48(60-63(15,16)51(6,7)8)49(61-64(17,18)52(9,10)11)44(59-62(13,14)50(3,4)5)42-58-47(55)40-39-45(53)56-12/h20-21,23-24,26-27,29-30,32-33,35-36,39-40,43-44,48-49H,19,22,25,28,31,34,37-38,41-42H2,1-18H3/b21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,40-39+/t43-,44-,48-,49-/m1/s1
InChIKeyJOMQQIZHKRUYTP-WVKQRWSPSA-N
MW945.56 g/mol
LogP14.09
Rot. Bonds29

About 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate

1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate (PubChem CID 90215260) has the molecular formula C52H92O9Si3 and a molecular weight of 945.56 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate
PubChem CID90215260
Molecular FormulaC52H92O9Si3
Molecular Weight945.56 g/mol
Exact Mass944.60
IUPAC Name1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H92O9Si3/c1-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-46(54)57-41-43(2)48(60-63(15,16)51(6,7)8)49(61-64(17,18)52(9,10)11)44(59-62(13,14)50(3,4)5)42-58-47(55)40-39-45(53)56-12/h20-21,23-24,26-27,29-30,32-33,35-36,39-40,43-44,48-49H,19,22,25,28,31,34,37-38,41-42H2,1-18H3/b21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,40-39+/t43-,44-,48-,49-/m1/s1
InChIKeyJOMQQIZHKRUYTP-WVKQRWSPSA-N
XLogP14.09
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.56
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate with MolForge

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Related Compounds

(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,7-tris(triethylsilyloxy)hept-1-enyl]-2,3-dihydropyran-6-one
CID 49788386
[(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate
CID 51354254
[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] (2E)-hepta-2,6-dienoate
CID 58488365
5(s),7(s),8-Tris-(tert-butyl-dimethyl-silanyloxy)-4(r)-methyl-oct-2-enoic acid ethyl ester
CID 87286989
[(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 90215230
1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate
CID 90215246
4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate
CID 90215256
[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate
CID 123711033
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 159856374
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-10,17-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-20-(methoxymethyl)-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 11342937
(1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
CID 11722180
(2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one
CID 24807928

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate (CID 90215260) is 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate?
The InChIKey is JOMQQIZHKRUYTP-WVKQRWSPSA-N. The full InChI is InChI=1S/C52H92O9Si3/c1-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-46(54)57-41-43(2)48(60-63(15,16)51(6,7)8)49(61-64(17,18)52(9,10)11)44(59-62(13,14)50(3,4)5)42-58-47(55)40-39-45(53)56-12/h20-21,23-24,26-27,29-30,32-33,35-36,39-40,43-44,48-49H,19,22,25,28,31,34,37-38,41-42H2,1-18H3/b21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,40-39+/t43-,44-,48-,49-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate has a molecular weight of 945.56 g/mol, XLogP of 14.09, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methylhexyl] (E)-but-2-enedioate is sourced from PubChem (CID 90215260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).