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(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(phenylthio)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid methyl ester

View entire compound with spectra: 1 MS (GC)

(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(phenylthio)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid methyl ester
SpectraBase Compound ID 962dDv86Vli
InChI InChI=1S/C17H20O5S/c1-17(2)21-12-9-11(16(19)20-3)15(13(18)14(12)22-17)23-10-7-5-4-6-8-10/h4-9,12-15,18H,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKey JJTZGSNLGIIYGF-KBUPBQIOSA-N
Mol Weight 336.4 g/mol
Molecular Formula C17H20O5S
Exact Mass 336.103145 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1Le8GF9aBCe
Name (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-(phenylthio)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid methyl ester
CAS Registry Number 130272-26-3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H20O5S
InChI InChI=1S/C17H20O5S/c1-17(2)21-12-9-11(16(19)20-3)15(13(18)14(12)22-17)23-10-7-5-4-6-8-10/h4-9,12-15,18H,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKey JJTZGSNLGIIYGF-KBUPBQIOSA-N
Molecular Weight 336.402 g/mol
SMILES O[C@]1([C@@](C(=C[C@@]2([C@]1(OC(O2)(C)C)[H])[H])C(=O)OC)(Sc1ccccc1)[H])[H]
SPLASH splash10-000i-0229000000-59e5618c8460ff863752
Source of Spectrum F-46-3986-7
Synonyms Methyl (3aR,6R,7R,7aS)-2,2-dimethyl-7-oxidanyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
Wiley ID 1332229