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Methanesulfonic acid, trifluoro-, 4-(2,6-dihydroxy-4-pentylphenyl)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl ester, [1R-(1.alpha.,4.alpha.,5.alpha.)]-
SpectraBase Compound ID 7ncOflwyhXm
InChI InChI=1S/C21H27F3O5S/c1-4-5-6-7-13-10-17(25)19-15-12-14(29-30(26,27)21(22,23)24)8-9-16(15)20(2,3)28-18(19)11-13/h8,10-11,15-16,25H,4-7,9,12H2,1-3H3/t15-,16-/m1/s1
InChIKey ZLTFKJRKBYVTNJ-HZPDHXFCSA-N
Mol Weight 448.5 g/mol
Molecular Formula C21H27F3O5S
Exact Mass 448.15313 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID I95YJEJKya3
Name Methanesulfonic acid, trifluoro-, 4-(2,6-dihydroxy-4-pentylphenyl)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl ester, [1R-(1.alpha.,4.alpha.,5.alpha.)]-
CAS Registry Number 128660-93-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H27F3O5S
InChI InChI=1S/C21H27F3O5S/c1-4-5-6-7-13-10-17(25)19-15-12-14(29-30(26,27)21(22,23)24)8-9-16(15)20(2,3)28-18(19)11-13/h8,10-11,15-16,25H,4-7,9,12H2,1-3H3/t15-,16-/m1/s1
InChIKey ZLTFKJRKBYVTNJ-HZPDHXFCSA-N
Molecular Weight 448.497 g/mol
SMILES Oc1c2[C@@]3(CC(OS(C(F)(F)F)(=O)=O)=CC[C@]3(C(Oc2cc(c1)CCCCC)(C)C)[H])[H]
SPLASH splash10-053r-1791800000-d9ef1ba39460436dedfb
Source of Spectrum J-55-5713-7
Synonyms (-)-(trans)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-6H-dibenzo[b,d]-pyran-9-yl trifluoromethanesulfonate (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl trifluoromethanesulfonate
Wiley ID 1387086