[(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate

C85H142O14Si5 — CID 139249810

IUPAC[(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate
SMILESC=C[C@H]1C/C(=C\COCOCC[Si](C)(C)C)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O[C@H](C[C@H](C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)C(C)(C)C=C)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)C[C@H](OCc3ccccc3)C2(C)C)O1
InChIInChI=1S/C85H142O14Si5/c1-28-69-53-67(45-47-89-63-90-49-51-100(18,19)20)55-73(95-69)61-85(88-17)84(15,16)78(92-62-66-39-33-30-34-40-66)59-71(97-85)57-70(93-64-91-50-52-101(21,22)23)60-79(87)96-76(65(3)98-102(24,25)80(4,5)6)58-72(99-103(26,27)81(7,8)9)54-68(56-77(86)83(13,14)29-2)46-48-94-104(82(10,11)12,74-41-35-31-36-42-74)75-43-37-32-38-44-75/h28-46,65,69-73,76,78H,1-2,47-64H2,3-27H3/b67-45+,68-46+/t65-,69+,70-,71-,72+,73+,76-,78+,85+/m1/s1
InChIKeyRILYKSRWGUDNOQ-DKULPHHFSA-N
MW1528.49 g/mol
LogP19.75
Rot. Bonds43

About [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate

[(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate (PubChem CID 139249810) has the molecular formula C85H142O14Si5 and a molecular weight of 1528.49 g/mol. Its IUPAC name is [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate.

Molecular Properties

Compound Name[(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate
PubChem CID139249810
Molecular FormulaC85H142O14Si5
Molecular Weight1528.49 g/mol
Exact Mass1526.92
IUPAC Name[(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate
SMILESC=C[C@H]1C/C(=C\COCOCC[Si](C)(C)C)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O[C@H](C[C@H](C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)C(C)(C)C=C)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)C[C@H](OCc3ccccc3)C2(C)C)O1
InChIInChI=1S/C85H142O14Si5/c1-28-69-53-67(45-47-89-63-90-49-51-100(18,19)20)55-73(95-69)61-85(88-17)84(15,16)78(92-62-66-39-33-30-34-40-66)59-71(97-85)57-70(93-64-91-50-52-101(21,22)23)60-79(87)96-76(65(3)98-102(24,25)80(4,5)6)58-72(99-103(26,27)81(7,8)9)54-68(56-77(86)83(13,14)29-2)46-48-94-104(82(10,11)12,74-41-35-31-36-42-74)75-43-37-32-38-44-75/h28-46,65,69-73,76,78H,1-2,47-64H2,3-27H3/b67-45+,68-46+/t65-,69+,70-,71-,72+,73+,76-,78+,85+/m1/s1
InChIKeyRILYKSRWGUDNOQ-DKULPHHFSA-N
XLogP19.75
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.49
LogP ≤ 519.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate with MolForge

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Related Compounds

[2-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,2-dimethylpropanoyloxy)-4-(4-oxopentanoyloxy)-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-(2,2-dimethylpropanoyloxy)-6-[(Z)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-2-enoxy]-3-phenylmethoxyoxan-4-yl] 4-oxopentanoate
CID 134997114
3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one
CID 139249879
Gal2Ac3Ac4Ac6F(b1-4)[Bn(-2)][Bn(-3)][Bn(-6)]Glc(b)-O-EtTMS
CID 139679557
ethyl 2-fluoro-2-[(2S,3S,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]octadecanoate
CID 175219546
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxo-8-[(2R,4S,6R)-2-phenyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]octanoate
CID 10865877
[(E,2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-en-3-yl] 2,2-dimethylpropanoate
CID 10876580
[(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate
CID 11061821
(1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
CID 11062153
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
benzyl (3R,5S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-9-oxo-5-triethylsilyloxydecanoate
CID 11137042
ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate
CID 11157935

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate?
The IUPAC name of [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate (CID 139249810) is [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate.
What is the SMILES notation for [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate?
The canonical SMILES for [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate is C=C[C@H]1C/C(=C\COCOCC[Si](C)(C)C)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O[C@H](C[C@H](C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)C(C)(C)C=C)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)C[C@H](OCc3ccccc3)C2(C)C)O1.
What is the InChIKey of [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate?
The InChIKey is RILYKSRWGUDNOQ-DKULPHHFSA-N. The full InChI is InChI=1S/C85H142O14Si5/c1-28-69-53-67(45-47-89-63-90-49-51-100(18,19)20)55-73(95-69)61-85(88-17)84(15,16)78(92-62-66-39-33-30-34-40-66)59-71(97-85)57-70(93-64-91-50-52-101(21,22)23)60-79(87)96-76(65(3)98-102(24,25)80(4,5)6)58-72(99-103(26,27)81(7,8)9)54-68(56-77(86)83(13,14)29-2)46-48-94-104(82(10,11)12,74-41-35-31-36-42-74)75-43-37-32-38-44-75/h28-46,65,69-73,76,78H,1-2,47-64H2,3-27H3/b67-45+,68-46+/t65-,69+,70-,71-,72+,73+,76-,78+,85+/m1/s1.
What are the key properties of [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate?
[(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate has a molecular weight of 1528.49 g/mol, XLogP of 19.75, 43 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate is sourced from PubChem (CID 139249810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).