6-O-Benzoyl-D-glucose, CAS:90-75-5

Vacciniin is a natural product found in Vaccinium vitis-idaea and Vaccinium macrocarpon with data available. Title:  Vacciniin CAS Registry Number:  90-75-5 CAS Name:  b-D-Glucopyranose 6-benzoate Additional Names:  6-benzoyl-D-glucose Molecular Formula:  C13H16O7 Molecular Weight:  284.26 Percent Composition:  C 54.93%, H 5.67%, O 39.40% Literature References:  From the berries of Vaccinium vitisidaea L., V. macrocarpum Ait., and V. oxycoccus L ., Ericaceae: Griebel, Z. Untersuch. Nahr. Genussm. 19, 241 (1910); Brigl, Zerrweck, Z. Physiol. Chem. 229, 117 (1934). Prepn and chromatography: Bock et al., Nahrung 3, 1036 (1960). Properties:  Crystalline powder from water, mp 120-123?. Bitter taste. [a]D20 +47.4? (c = 3.13 in methanol). Sol in water, alcohol, acetone, methanol; sparingly sol in chloroform, benzene. Practically insol in ether, petr ether. Melting point:  mp 120-123? Optical Rotation:  [a]D20 +47.4? (c = 3.13 in methanol) Derivative Type:  Phenylhydrazone Properties:  Yellow cryst powder from ethanol + water, mp 134-135?. Melting point:  mp 134-135? Status:  This monograph has been retired and is no longer subject to revision or update. CAS Number 90-75-5 Product Name Vacciniin IUPAC Name [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate Molecular Formula C13H16O7 Molecular Weight 284.26 g/mol InChI InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2/t8-,9-,10+,11-,13-/m1/s1 InChI Key MRDRXKCKIMVUHN-BZNQNGANSA-N SMILES C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)O)O)O)O Synonyms 6-O-benzoyl-D-glucopyranoside, vacciniin Canonical SMILES C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)O)O)O)O Isomeric SMILES C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O