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Hexadecanoic acid, 3-hydroxy-, 4,7,7-trimethyl-3-(1-naphthalenyl)bicyclo[2.2.1]hept-2-yl ester, [1S-[1.alpha.,2.alpha.(R*),3.alpha.,4.alpha.]]-
SpectraBase Compound ID 9fDKeNAOhQT
InChI InChI=1S/C36H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-21-28(37)26-32(38)39-34-31-24-25-36(4,35(31,2)3)33(34)30-23-18-20-27-19-16-17-22-29(27)30/h16-20,22-23,28,31,33-34,37H,5-15,21,24-26H2,1-4H3/t28-,31-,33?,34+,36-/m1/s1
InChIKey YWIHFGDONJOFMY-IENBJDOESA-N
Mol Weight 534.8 g/mol
Molecular Formula C36H54O3
Exact Mass 534.407296 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1HoeK0KBsSR
Name Hexadecanoic acid, 3-hydroxy-, 4,7,7-trimethyl-3-(1-naphthalenyl)bicyclo[2.2.1]hept-2-yl ester, [1S-[1.alpha.,2.alpha.(R*),3.alpha.,4.alpha.]]-
CAS Registry Number 114634-27-4
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C36H54O3
InChI InChI=1S/C36H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-21-28(37)26-32(38)39-34-31-24-25-36(4,35(31,2)3)33(34)30-23-18-20-27-19-16-17-22-29(27)30/h16-20,22-23,28,31,33-34,37H,5-15,21,24-26H2,1-4H3/t28-,31-,33?,34+,36-/m1/s1
InChIKey YWIHFGDONJOFMY-IENBJDOESA-N
Molecular Weight 534.825 g/mol
SMILES O[C@@](CC(O[C@@]1(C([C@@]2(C([C@]1([H])CC2)(C)C)C)c1c2c(cccc2)ccc1)[H])=O)(CCCCCCCCCCCCC)[H]
SPLASH splash10-00di-0930000000-88a144e4d2a28d517b5e
Source of Spectrum J-53-2970-9
Synonyms (+)-(S)-Hexadecane-1,3-diol (1S,2S,4R)-4,7,7-trimethyl-3-(1-naphthyl)bicyclo[2.2.1]hept-2-yl (3R)-3-hydroxyhexadecanoate
Wiley ID 1403903