ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C65H110O14Si3 — CID 44632420

IUPACethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](OCc1ccc(OC)cc1)[C@H](CCC(=O)C#C[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)OC
InChIInChI=1S/C65H110O14Si3/c1-23-71-61(67)60-59(76-65(12,13)77-60)58(73-45-48-30-36-51(69-15)37-31-48)56(70-16)38-33-49(66)32-27-46(2)57(72-44-47-28-34-50(68-14)35-29-47)43-55(79-82(21,22)64(9,10)11)42-54(78-81(19,20)63(6,7)8)41-53-26-24-25-52(75-53)39-40-74-80(17,18)62(3,4)5/h28-31,34-37,46,52-60H,23-26,33,38-45H2,1-22H3/t46-,52+,53-,54+,55-,56-,57+,58-,59+,60+/m0/s1
InChIKeyYJTSKMDMOMWIDG-WLWWOOEFSA-N
MW1199.84 g/mol
LogP14.56
Rot. Bonds31

About ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 44632420) has the molecular formula C65H110O14Si3 and a molecular weight of 1199.84 g/mol. Its IUPAC name is ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID44632420
Molecular FormulaC65H110O14Si3
Molecular Weight1199.84 g/mol
Exact Mass1198.72
IUPAC Nameethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](OCc1ccc(OC)cc1)[C@H](CCC(=O)C#C[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)OC
InChIInChI=1S/C65H110O14Si3/c1-23-71-61(67)60-59(76-65(12,13)77-60)58(73-45-48-30-36-51(69-15)37-31-48)56(70-16)38-33-49(66)32-27-46(2)57(72-44-47-28-34-50(68-14)35-29-47)43-55(79-82(21,22)64(9,10)11)42-54(78-81(19,20)63(6,7)8)41-53-26-24-25-52(75-53)39-40-74-80(17,18)62(3,4)5/h28-31,34-37,46,52-60H,23-26,33,38-45H2,1-22H3/t46-,52+,53-,54+,55-,56-,57+,58-,59+,60+/m0/s1
InChIKeyYJTSKMDMOMWIDG-WLWWOOEFSA-N
XLogP14.56
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.84
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

(Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one
CID 102082591
(2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one
CID 102082589
trans-(1S,2S)-1-[(3S,4S,5S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-3-methoxyhexyl]-2-[(2S,3R,5S,7R)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-[(2S,6R)-6-(2-phenylmethoxyethyl)oxan-2-yl]octan-2-yl]cyclopropan-1-ol
CID 24828773
(2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one
CID 11600334
1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 44632422
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 162117293
methyl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-[(2R)-oxiran-2-yl]propanoate
CID 99772362
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]pentyl]oxolan-2-yl]butan-1-ol
CID 11619962
[1-[2-[(7S)-14-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-8-[(E)-prop-1-enoxy]tetradecyl]-1,3-dithian-2-yl]-3-[(4R,5R)-5-[5-(1,3-dioxan-2-yl)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] 3-methylbutanoate
CID 101498480
(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
CID 53309488
tert-butyl-[(1R)-1-[(2R,5R)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolan-2-yl]-3-methylbut-2-enoxy]-dimethylsilane
CID 52951766

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 44632420) is ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](OCc1ccc(OC)cc1)[C@H](CCC(=O)C#C[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)OC.
What is the InChIKey of ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is YJTSKMDMOMWIDG-WLWWOOEFSA-N. The full InChI is InChI=1S/C65H110O14Si3/c1-23-71-61(67)60-59(76-65(12,13)77-60)58(73-45-48-30-36-51(69-15)37-31-48)56(70-16)38-33-49(66)32-27-46(2)57(72-44-47-28-34-50(68-14)35-29-47)43-55(79-82(21,22)64(9,10)11)42-54(78-81(19,20)63(6,7)8)41-53-26-24-25-52(75-53)39-40-74-80(17,18)62(3,4)5/h28-31,34-37,46,52-60H,23-26,33,38-45H2,1-22H3/t46-,52+,53-,54+,55-,56-,57+,58-,59+,60+/m0/s1.
What are the key properties of ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 1199.84 g/mol, XLogP of 14.56, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 44632420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).