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Spatial arrangements of cyclodextrin host–guest complexes in solution studied by ¹³C NMR and molecular modelling

Konstantin Lebedinskiy, Ivan Barvík, Zdeněk Tošner, Ivana Císařová, Jindřich Jindřich and Radim Hrdina

Beilstein J. Org. Chem. 2024, 20, 331–335. https://doi.org/10.3762/bjoc.20.33

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Chemical structure C<sub>12</sub>H<sub>20</sub>O

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Extracted from

Figure 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₂H₂₀O
Molecular Weight	180.29 g/mol
Exact Mass	180.1514 Da
InChI	InChI=1S/C12H20O/c1-11(2,13)12-6-8-3-9(7-12)5-10(12)4-8/h8-10,13H,3-7H2,1-2H3
InChIKey	INFWIKSFUIOQNQ-UHFFFAOYSA-N
SMILES	CC(C)(C12CC3CC(CC1C3)C2)O
Number of Atoms	33
Number of H-Bond Acceptors	1
Number of H-Bond Donors	1
Atoms in the Largest π-System	0
XLogP	3.5

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