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2-Cyclohexen-1-one, 4-[3-(.beta.-D-glucopyranosyloxy)-1-butenyl]-4-hydroxy-3,5,5-trimethyl-, tetraacetate, [R-[R*,S*-(E)]]-

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2-Cyclohexen-1-one, 4-[3-(.beta.-D-glucopyranosyloxy)-1-butenyl]-4-hydroxy-3,5,5-trimethyl-, tetraacetate, [R-[R*,S*-(E)]]-
SpectraBase Compound ID 3XrT5IlmJzj
InChI InChI=1S/C27H38O12/c1-14-11-20(32)12-26(7,8)27(14,33)10-9-15(2)35-24-21(13-34-16(3)28)22(36-17(4)29)23(37-18(5)30)25(39-24)38-19(6)31/h9-11,15,21-25,33H,12-13H2,1-8H3/b10-9+
InChIKey IWBJLBZWCVZCPS-MDZDMXLPSA-N
Mol Weight 554.6 g/mol
Molecular Formula C27H38O12
Exact Mass 554.236327 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID H3BMtABCWKm
Name 2-Cyclohexen-1-one, 4-[3-(.beta.-D-glucopyranosyloxy)-1-butenyl]-4-hydroxy-3,5,5-trimethyl-, tetraacetate, [R-[R*,S*-(E)]]-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 554.236326652 u
Formula C27H38O12
InChI InChI=1S/C27H38O12/c1-14-11-20(32)12-26(7,8)27(14,33)10-9-15(2)35-24-21(13-34-16(3)28)22(36-17(4)29)23(37-18(5)30)25(39-24)38-19(6)31/h9-11,15,21-25,33H,12-13H2,1-8H3/b10-9+
InChIKey IWBJLBZWCVZCPS-MDZDMXLPSA-N
Molecular Weight 554.589 g/mol
SMILES C1(CC(C=C(C1(\C=C\C(C)OC1OC(C(C(C1COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)O)C)=O)(C)C