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3,10-(Pentamethylenedioxy)-6A,6B,12B,12C-tetrahydro-6H,7H-cyclobuta[1,2-C:4,3-C']bis[1]benzopyran-6,7-dione (syn-head-to-tail regioisomer)

View entire compound with spectra: 1 NMR, and 1 FTIR

3,10-(Pentamethylenedioxy)-6A,6B,12B,12C-tetrahydro-6H,7H-cyclobuta[1,2-C:4,3-C']bis[1]benzopyran-6,7-dione (syn-head-to-tail regioisomer)
SpectraBase Compound ID JJCmGKY5koE
InChI InChI=1S/C23H20O6/c24-22-20-18-14-6-4-12(10-16(14)28-22)26-8-2-1-3-9-27-13-5-7-15-17(11-13)29-23(25)21(20)19(15)18/h4-7,10-11,18-21H,1-3,8-9H2/t18-,19+,20-,21+
InChIKey XCCJMYJLHNHZPZ-FXELSEDVSA-N
Mol Weight 392.41 g/mol
Molecular Formula C23H20O6
Exact Mass 392.125988 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID K8BA6fLIgg4
Name 3,10-(Pentamethylenedioxy)-6A,6B,12B,12C-tetrahydro-6H,7H-cyclobuta[1,2-C:4,3-C']bis[1]benzopyran-6,7-dione (syn-head-to-tail regioisomer)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 392.125988358 u
Formula C23H20O6
InChI InChI=1S/C23H20O6/c24-22-20-18-14-6-4-12(10-16(14)28-22)26-8-2-1-3-9-27-13-5-7-15-17(11-13)29-23(25)21(20)19(15)18/h4-7,10-11,18-21H,1-3,8-9H2/t18-,19+,20-,21+
InChIKey XCCJMYJLHNHZPZ-FXELSEDVSA-N
Molecular Weight 392.407 g/mol
SMILES C=12OC([C@]3([C@]4(C(OC=5C=C6C=CC5[C@]4([C@]3(C1C=CC(=C2)OCCCCCO6)[H])[H])=O)[H])[H])=O