4-MethyluMbellifery -β-D-cellobioside

CAS	72626-61-0
Structure
Synonyms	7-[(4-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one
IUPAC Name	7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
Molecular Weight	500.45
Molecular Formula	C22H28O13
Canonical SMILES	CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI	InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
InChI Key	PRTGXBPFDYMIJH-MKQZUAMYSA-N
Boiling Point	830.3±65.0 °C
Melting Point	248 °C (dec.)
Purity	98%
Density	1.65 g/ml
pKa	12.61±0.70
Appearance	Solid