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4-((4S,4aS,6R,8aS)-2,2-dimethyl-4-(3-nitrophenyl)hexahydro-4H-benzo[d][1,3]dioxin-6-yl)butan-2-one

View entire compound with spectra: 1 MS (GC)

4-((4S,4aS,6R,8aS)-2,2-dimethyl-4-(3-nitrophenyl)hexahydro-4H-benzo[d][1,3]dioxin-6-yl)butan-2-one
SpectraBase Compound ID AQhtdr2Fovy
InChI InChI=1S/C20H27NO5/c1-13(22)7-8-14-9-10-18-17(11-14)19(26-20(2,3)25-18)15-5-4-6-16(12-15)21(23)24/h4-6,12,14,17-19H,7-11H2,1-3H3/t14-,17-,18+,19+/m0/s1
InChIKey HINQOSFPMKWRCK-WQANXHIZSA-N
Mol Weight 361.44 g/mol
Molecular Formula C20H27NO5
Exact Mass 361.188923 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4kb6koPenN3
Name 4-((4S,4aS,6R,8aS)-2,2-dimethyl-4-(3-nitrophenyl)hexahydro-4H-benzo[d][1,3]dioxin-6-yl)butan-2-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C20H27NO5
InChI InChI=1S/C20H27NO5/c1-13(22)7-8-14-9-10-18-17(11-14)19(26-20(2,3)25-18)15-5-4-6-16(12-15)21(23)24/h4-6,12,14,17-19H,7-11H2,1-3H3/t14-,17-,18+,19+/m0/s1
InChIKey HINQOSFPMKWRCK-WQANXHIZSA-N
Molecular Weight 361.438 g/mol
SMILES C1[C@@]2([C@](C[C@](C1)(CCC(C)=O)[H])([C@](OC(O2)(C)C)(c1cc(ccc1)[N+]([O-])=O)[H])[H])[H]
SPLASH splash10-0yb9-0039000000-b1177a424c9e266f41f7
Source of Spectrum ASC-358-3706/SM13-11b
Synonyms 4-((4S,4aS,6R,8aR)-2,2-dimethyl-4-(3-nitrophenyl)hexahydro-4H-benzo[d][1,3]dioxin-6-yl)butan-2-one
Wiley ID 1803544