[(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate

C56H89F3O11SSi2 — CID 102325043

IUPAC[(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate
SMILESCOc1ccc(CO[C@@H]([C@@H](C)/C=C\[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/COS(=O)(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)/C=C/C(=O)[C@H](C)[C@H]2O[C@@H](c3ccc(OC)cc3)OC[C@@H]2C)cc1
InChIInChI=1S/C56H89F3O11SSi2/c1-38(21-32-49(60)43(6)52-42(5)36-66-53(68-52)45-25-30-47(64-14)31-26-45)34-41(4)51(65-37-44-23-28-46(63-13)29-24-44)40(3)22-27-48(69-72(15,16)54(7,8)9)35-50(70-73(17,18)55(10,11)12)39(2)20-19-33-67-71(61,62)56(57,58)59/h19-32,38-43,48,50-53H,33-37H2,1-18H3/b20-19+,27-22-,32-21+/t38-,39+,40+,41+,42+,43+,48-,50+,51+,52+,53+/m1/s1
InChIKeyZOZYVVPCQCGZFD-LAIZCUEOSA-N
MW1083.55 g/mol
LogP14.18
Rot. Bonds27

About [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate

[(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate (PubChem CID 102325043) has the molecular formula C56H89F3O11SSi2 and a molecular weight of 1083.55 g/mol. Its IUPAC name is [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate
PubChem CID102325043
Molecular FormulaC56H89F3O11SSi2
Molecular Weight1083.55 g/mol
Exact Mass1082.56
IUPAC Name[(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate
SMILESCOc1ccc(CO[C@@H]([C@@H](C)/C=C\[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/COS(=O)(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)/C=C/C(=O)[C@H](C)[C@H]2O[C@@H](c3ccc(OC)cc3)OC[C@@H]2C)cc1
InChIInChI=1S/C56H89F3O11SSi2/c1-38(21-32-49(60)43(6)52-42(5)36-66-53(68-52)45-25-30-47(64-14)31-26-45)34-41(4)51(65-37-44-23-28-46(63-13)29-24-44)40(3)22-27-48(69-72(15,16)54(7,8)9)35-50(70-73(17,18)55(10,11)12)39(2)20-19-33-67-71(61,62)56(57,58)59/h19-32,38-43,48,50-53H,33-37H2,1-18H3/b20-19+,27-22-,32-21+/t38-,39+,40+,41+,42+,43+,48-,50+,51+,52+,53+/m1/s1
InChIKeyZOZYVVPCQCGZFD-LAIZCUEOSA-N
XLogP14.18
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.55
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate with MolForge

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Related Compounds

(6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-one
CID 87286877
(3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol
CID 87286808
(4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one
CID 86594393
(2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol
CID 91501658
methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate
CID 91306849
[(2R,3R,4S,6Z,8S,9S,10S,11Z,13S)-14-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9,13-bis(methoxymethoxy)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethyltetradeca-6,11-dien-3-yl]oxy-tert-butyl-dimethylsilane
CID 146028414
(2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane
CID 101373124
tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane
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[(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide
CID 10909289
tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane
CID 134898104
(2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one
CID 102421583
(E,4R)-4-[(2R,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-2-en-1-ol
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Frequently Asked Questions

What is the IUPAC name of [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate?
The IUPAC name of [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate (CID 102325043) is [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate?
The canonical SMILES for [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate is COc1ccc(CO[C@@H]([C@@H](C)/C=C\[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/COS(=O)(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)/C=C/C(=O)[C@H](C)[C@H]2O[C@@H](c3ccc(OC)cc3)OC[C@@H]2C)cc1.
What is the InChIKey of [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate?
The InChIKey is ZOZYVVPCQCGZFD-LAIZCUEOSA-N. The full InChI is InChI=1S/C56H89F3O11SSi2/c1-38(21-32-49(60)43(6)52-42(5)36-66-53(68-52)45-25-30-47(64-14)31-26-45)34-41(4)51(65-37-44-23-28-46(63-13)29-24-44)40(3)22-27-48(69-72(15,16)54(7,8)9)35-50(70-73(17,18)55(10,11)12)39(2)20-19-33-67-71(61,62)56(57,58)59/h19-32,38-43,48,50-53H,33-37H2,1-18H3/b20-19+,27-22-,32-21+/t38-,39+,40+,41+,42+,43+,48-,50+,51+,52+,53+/m1/s1.
What are the key properties of [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate?
[(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate has a molecular weight of 1083.55 g/mol, XLogP of 14.18, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate is sourced from PubChem (CID 102325043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).