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(3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylthio)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid methyl ester

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(3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylthio)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid methyl ester
SpectraBase Compound ID 5a9Tkum1X6s
InChI InChI=1S/C23H26O4S2/c1-23(2)26-17-14-18(28-15-10-6-4-7-11-15)19(22(24)25-3)21(20(17)27-23)29-16-12-8-5-9-13-16/h4-13,17-21H,14H2,1-3H3/t17-,18-,19-,20-,21-/m0/s1
InChIKey YSSLIGAPWQTDGN-SXYSDOLCSA-N
Mol Weight 430.58 g/mol
Molecular Formula C23H26O4S2
Exact Mass 430.127252 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2O2VNmApwiE
Name (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylthio)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid methyl ester
CAS Registry Number 130177-72-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C23H26O4S2
InChI InChI=1S/C23H26O4S2/c1-23(2)26-17-14-18(28-15-10-6-4-7-11-15)19(22(24)25-3)21(20(17)27-23)29-16-12-8-5-9-13-16/h4-13,17-21H,14H2,1-3H3/t17-,18-,19-,20-,21-/m0/s1
InChIKey YSSLIGAPWQTDGN-SXYSDOLCSA-N
Molecular Weight 430.577 g/mol
SMILES [C@@]12([C@]([C@@](C(=O)OC)([C@](C[C@@]2(OC(O1)(C)C)[H])(Sc1ccccc1)[H])[H])(Sc1ccccc1)[H])[H]
SPLASH splash10-001i-0101900000-e506da1b5a725e824e35
Source of Spectrum F-46-3989-23
Synonyms Methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
Wiley ID 1381488