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Methyl [1R-(1.alpha.,4a.beta.,4b.alpha.,7.alpha.,9.alpha.,10a.alpha.)]-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-7-hydroperoxy-9-hydroxy-1,4a-dimethyl-7-(1-methylethyl)phenanthrene-1-carboxylate
SpectraBase Compound ID BgsIFXBbsWb
InChI InChI=1S/C21H34O5/c1-13(2)21(26-24)10-7-15-14(12-21)16(22)11-17-19(15,3)8-6-9-20(17,4)18(23)25-5/h12-13,15-17,22,24H,6-11H2,1-5H3/t15-,16+,17+,19+,20+,21-/m0/s1
InChIKey JISHUNGPNPJEKI-BZFRNLKRSA-N
Mol Weight 366.5 g/mol
Molecular Formula C21H34O5
Exact Mass 366.240624 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EIOEOKeUQiB
Name Methyl [1R-(1.alpha.,4a.beta.,4b.alpha.,7.alpha.,9.alpha.,10a.alpha.)]-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-7-hydroperoxy-9-hydroxy-1,4a-dimethyl-7-(1-methylethyl)phenanthrene-1-carboxylate
Appearance Colorless needles
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H34O5
InChI InChI=1S/C21H34O5/c1-13(2)21(26-24)10-7-15-14(12-21)16(22)11-17-19(15,3)8-6-9-20(17,4)18(23)25-5/h12-13,15-17,22,24H,6-11H2,1-5H3/t15-,16+,17+,19+,20+,21-/m0/s1
InChIKey JISHUNGPNPJEKI-BZFRNLKRSA-N
Instrument Name Varian MAT 711
Ionization Type EI
Literature Reference DOI 10.1021/np010656l
Molecular Weight 366.498 g/mol
Optical Rotation [a]D24 = -54.5 (c = 0.23, CH2Cl2)
SMILES OO[C@@]1(C=C2[C@@]([C@@]3([C@@](C[C@]2(O)[H])([C@](CCC3)(C)C(OC)=O)[H])C)(CC1)[H])C(C)C
SPLASH splash10-0592-5983000000-0804ca4c4eda0560437c
Source of Spectrum G4-65-1533-5
Synonyms Methyl 7.alpha.-hydroperoxy-13-hydroxyabiet-8(14)-enoate
Wiley ID 1881000