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[(1R,5S,6S)-3-(Hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate, 2ac derivative

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[(1R,5S,6S)-3-(Hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate, 2ac derivative
SpectraBase Compound ID 5laUp5ippPE
InChI InChI=1S/C24H32O9/c1-8-14(4)23(28)32-19-11-18(12-31-17(7)26)21(27)22(20(19)13(2)3)33-24(29)15(5)9-10-30-16(6)25/h8-9,11,13,19-20,22H,10,12H2,1-7H3/b14-8-,15-9+/t19-,20-,22+/m0/s1
InChIKey CXBKVNPEPGKOJP-GEDGMZHSSA-N
Mol Weight 464.5 g/mol
Molecular Formula C24H32O9
Exact Mass 464.204633 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 50SS0CXQ13M
Name [(1R,5S,6S)-3-(Hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate, 2ac derivative
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 464.204632601 u
Formula C24H32O9
InChI InChI=1S/C24H32O9/c1-8-14(4)23(28)32-19-11-18(12-31-17(7)26)21(27)22(20(19)13(2)3)33-24(29)15(5)9-10-30-16(6)25/h8-9,11,13,19-20,22H,10,12H2,1-7H3/b14-8-,15-9+/t19-,20-,22+/m0/s1
InChIKey CXBKVNPEPGKOJP-GEDGMZHSSA-N
Molecular Weight 464.511 g/mol
SMILES C(OC(C)=O)C=1C(=O)[C@@]([C@@](C(C)C)([C@@](OC(\C(C)=C/C)=O)(C1)[H])[H])(OC(\C(C)=C\COC(=O)C)=O)[H]