(5R),(1RS)-1-{(Adamantan-1-yl)-5-[(1'R,3a'R,4'S,7a'R)-4'-(tert-butyldimethylsilyl)oxy]-7a'-methyloctahydro-1H-inden-1'-yl}hex-2-yn-1-yl Benzoate

SpectraBase Compound ID	AHt0oHP733A
InChI	InChI=1S/C39H58O3Si/c1-27(32-18-19-33-34(16-12-20-38(32,33)5)42-43(6,7)37(2,3)4)13-11-17-35(41-36(40)31-14-9-8-10-15-31)39-24-28-21-29(25-39)23-30(22-28)26-39/h8-10,14-15,27-30,32-35H,12-13,16,18-26H2,1-7H3/t27-,28-,29+,30-,32-,33+,34+,35?,38-,39-/m1/s1
InChIKey	WSLLCYCPIQJLRO-GITFHXDSSA-N Google Search
Mol Weight	603.0 g/mol
Molecular Formula	C39H58O3Si
Exact Mass	602.415522 g/mol

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SpectraBase Spectrum ID	9fG3OoAzD5c
Name	(5R),(1RS)-1-{(Adamantan-1-yl)-5-[(1'R,3a'R,4'S,7a'R)-4'-(tert-butyldimethylsilyl)oxy]-7a'-methyloctahydro-1H-inden-1'-yl}hex-2-yn-1-yl Benzoate
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C39H58O3Si
InChI	InChI=1S/C39H58O3Si/c1-27(32-18-19-33-34(16-12-20-38(32,33)5)42-43(6,7)37(2,3)4)13-11-17-35(41-36(40)31-14-9-8-10-15-31)39-24-28-21-29(25-39)23-30(22-28)26-39/h8-10,14-15,27-30,32-35H,12-13,16,18-26H2,1-7H3/t27-,28-,29+,30-,32-,33+,34+,35?,38-,39-/m1/s1
InChIKey	WSLLCYCPIQJLRO-GITFHXDSSA-N
Ionization Type	EI positive ion
Literature Reference DOI	10.1021/acs.jmedchem.8b00427
Molecular Weight	602.975 g/mol
Reported Formula	C39H58O3Si
SMILES	C1[C@]2(CC3(C[C@@]1(C[C@@](C2)(C3)[H])[H])C(C#CC[C@@](C)([C@]1(CC[C@@]2([C@@]1(CCC[C@@]2(O[Si](C(C)(C)C)(C)C)[H])C)[H])[H])[H])OC(c1ccccc1)=O)[H]
SPLASH	splash10-000j-0904000000-7a8a7faa07be786d4c84
Sample Comments	Mixture of diastereomers
Source of Spectrum	AF-61-6668-14
Thin-Layer Chromatography	Rf = 0.75 (hexanes)
Wiley ID	1871898