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(2.alpha.,4a.alpha.,6.beta.,8a.beta.)-(.+-.)-6-bromooctahydro-2,5,5,8a-tetramethyl-2H-1-benzopyran-2-ethanol 4-methylbenzenesulfonate

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(2.alpha.,4a.alpha.,6.beta.,8a.beta.)-(.+-.)-6-bromooctahydro-2,5,5,8a-tetramethyl-2H-1-benzopyran-2-ethanol 4-methylbenzenesulfonate
SpectraBase Compound ID KGYtQPIPUgL
InChI InChI=1S/C22H33BrO4S/c1-16-6-8-17(9-7-16)28(24,25)26-15-14-21(4)12-10-18-20(2,3)19(23)11-13-22(18,5)27-21/h6-9,18-19H,10-15H2,1-5H3/t18-,19-,21+,22-/m0/s1
InChIKey OBWFCTYXBFTOIZ-MPJJRAAHSA-N
Mol Weight 473.5 g/mol
Molecular Formula C22H33BrO4S
Exact Mass 472.128294 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GeVjiiCEjFh
Name (2.alpha.,4A.alpha.,6.beta.,8A.beta.)-(.+-.)-6-bromooctahydro-2,5,5,8A-tetramethyl-2H-1-benzopyran-2-ethanol 4-methylbenzenesulfonate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 472.128293713 u
Formula C22H33BrO4S
InChI InChI=1S/C22H33BrO4S/c1-16-6-8-17(9-7-16)28(24,25)26-15-14-21(4)12-10-18-20(2,3)19(23)11-13-22(18,5)27-21/h6-9,18-19H,10-15H2,1-5H3/t18-,19-,21+,22-/m0/s1
InChIKey OBWFCTYXBFTOIZ-MPJJRAAHSA-N
Molecular Weight 473.466 g/mol
SMILES C=1(S(=O)(=O)OCC[C@@]2(O[C@]3(CC[C@@](C([C@@]3(CC2)[H])(C)C)(Br)[H])C)C)C=CC(=CC1)C