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(E)-but-2-Enoic acid (3S,3as,6R,6ar,8S,9S,9as,9bs)-6-acetoxy-3,6,9-trimethyl-2-oxo-dodecahydro-azuleno[4,5-B]furan-8-yl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(E)-but-2-Enoic acid (3S,3as,6R,6ar,8S,9S,9as,9bs)-6-acetoxy-3,6,9-trimethyl-2-oxo-dodecahydro-azuleno[4,5-B]furan-8-yl ester
SpectraBase Compound ID 8WNJy5dRFiT
InChI InChI=1S/C21H30O6/c1-6-7-17(23)25-16-10-15-18(12(16)3)19-14(11(2)20(24)26-19)8-9-21(15,5)27-13(4)22/h6-7,11-12,14-16,18-19H,8-10H2,1-5H3/b7-6+/t11-,12+,14-,15+,16-,18-,19-,21+/m0/s1
InChIKey XWKRPYRNXVPGAB-MDOICVJQSA-N
Mol Weight 378.47 g/mol
Molecular Formula C21H30O6
Exact Mass 378.204239 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID wD32UiwAtU
Name (E)-but-2-Enoic acid (3S,3as,6R,6ar,8S,9S,9as,9bs)-6-acetoxy-3,6,9-trimethyl-2-oxo-dodecahydro-azuleno[4,5-B]furan-8-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 378.204238680 u
Formula C21H30O6
InChI InChI=1S/C21H30O6/c1-6-7-17(23)25-16-10-15-18(12(16)3)19-14(11(2)20(24)26-19)8-9-21(15,5)27-13(4)22/h6-7,11-12,14-16,18-19H,8-10H2,1-5H3/b7-6+/t11-,12+,14-,15+,16-,18-,19-,21+/m0/s1
InChIKey XWKRPYRNXVPGAB-MDOICVJQSA-N
Molecular Weight 378.465 g/mol
SMILES [C@@]12([C@@]3([C@]([C@@](OC(=O)C)(C)CC[C@]2([C@](C)(C(O1)=O)[H])[H])(C[C@@]([C@]3(C)[H])(OC(\C=C\C)=O)[H])[H])[H])[H]