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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>11</sub>H<sub>16</sub>O<sub>3</sub>

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Figure 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₁H₁₆O₃
Molecular Weight	196.24 g/mol
Exact Mass	196.1099 Da
InChI	InChI=1S/C11H16O3/c12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10/h7-8,14H,1-6H2,(H,12,13)
InChIKey	CJJMAWPEZKYJAP-UHFFFAOYSA-N
SMILES	C1C2CC3(CC1CC(C2)(C3)O)C(=O)O
Number of Atoms	30
Number of H-Bond Acceptors	3
Number of H-Bond Donors	2
Atoms in the Largest π-System	2
XLogP	0.9

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