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]oxy}oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one

• ChemBase ID: 106184
• Molecular Formular: C22H28O13
• Molecular Mass: 500.44992
• Monoisotopic Mass: 500.15299096
• SMILES: O=c1oc2c(ccc(O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO)c2)c(c1)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)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
• InChIKey: PRTGXBPFDYMIJH-MKQZUAMYSA-N

NAMES AND DATABASE IDS

Names

• 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]oxy}oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one
• IUPAC Traditional 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]oxy}oxan-2-yl]oxy}-4-methylchromen-2-one
• Synonyms: 4-Methylumbelliferyl β-D-cellobioside; 4-METHYLUMBELLIFERYL-β-D-CELLOBIOPYRANOSIDE

Database IDs

• CAS Number: 72626-61-0
• EC Number: 276-744-7
• MDL Number: MFCD00063279
• PubChem SID: 24897067; 162092914
• PubChem CID: 126287

CALCULATED PROPERTIES

• Acid pKa: 11.934122
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -2.259715
• LogD (pH = 7.4): -2.2597275
• Log P: -2.2597148
• Molar Refractivity: 112.3692 cm^3
• Polarizability: 45.663193 Å^3
• Polar Surface Area: 204.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C