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(4'a.alpha.,5'.alpha.,8'.alpha.,8'a.beta.)-octahydro-4'a-methylspiro[1,3-dioxolane-2,2'(1H)-naphthalene]-5',8'-diol 5'-(4-methyl-benzenesulfonate)

View entire compound with spectra: 1 MS (GC)

(4'a.alpha.,5'.alpha.,8'.alpha.,8'a.beta.)-octahydro-4'a-methylspiro[1,3-dioxolane-2,2'(1H)-naphthalene]-5',8'-diol 5'-(4-methyl-benzenesulfonate)
SpectraBase Compound ID AZw8QPRCt8P
InChI InChI=1S/C20H28O6S/c1-14-3-5-15(6-4-14)27(22,23)26-18-8-7-17(21)16-13-20(24-11-12-25-20)10-9-19(16,18)2/h3-6,16-18,21H,7-13H2,1-2H3/t16-,17-,18+,19+/m0/s1
InChIKey YEQHVGPFPHNJRM-INDMIFKZSA-N
Mol Weight 396.5 g/mol
Molecular Formula C20H28O6S
Exact Mass 396.16066 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5EHeh3gHThy
Name (4'a.alpha.,5'.alpha.,8'.alpha.,8'a.beta.)-octahydro-4'a-methylspiro[1,3-dioxolane-2,2'(1H)-naphthalene]-5',8'-diol 5'-(4-methyl-benzenesulfonate)
CAS Registry Number 124149-98-0
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C20H28O6S
InChI InChI=1S/C20H28O6S/c1-14-3-5-15(6-4-14)27(22,23)26-18-8-7-17(21)16-13-20(24-11-12-25-20)10-9-19(16,18)2/h3-6,16-18,21H,7-13H2,1-2H3/t16-,17-,18+,19+/m0/s1
InChIKey YEQHVGPFPHNJRM-INDMIFKZSA-N
Molecular Weight 396.498 g/mol
SMILES O[C@]1(CC[C@]([C@]2([C@]1(CC1(CC2)OCCO1)[H])C)(OS(c1ccc(cc1)C)(=O)=O)[H])[H]
SPLASH splash10-00dl-8900000000-7147c4fbc2cec73045fa
Source of Spectrum J-55-945-4
Synonyms (4'aR,5'R,8'S,8'aR)-8'-hydroxy-4'a-methyl-octahydro-1'H-spiro[1,3-dioxolane-2,2'-naphthalene]-5'-yl 4-methylbenzene-1-sulfonate
Wiley ID 1367376