7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one

• ChemBase ID: 174512
• Molecular Formular: C22H28O12
• Molecular Mass: 484.45052
• Monoisotopic Mass: 484.15807634
• SMILES: C1(C(C(C(OC1CO)Oc1ccc2c(c1)oc(=O)cc2C)O)O)OC1OC(C(C(C1O)O)O)C
• Canonical SMILES: OCC1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C22H28O12/c1-8-5-14(24)32-12-6-10(3-4-11(8)12)31-22-19(29)17(27)20(13(7-23)33-22)34-21-18(28)16(26)15(25)9(2)30-21/h3-6,9,13,15-23,25-29H,7H2,1-2H3
• InChIKey: UAKRUHKRXFCMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methylchromen-2-one
• Synonyms: Fuc1-α-4Gal1-b-4-MU; 4-Methylumbelliferyl 4-O-(α-L-Fucopyranosyl)-β-D-galactopyranoside

Database IDs

• CAS Number: 383160-15-4
• PubChem SID: 164230422
• PubChem CID: 4180855

CALCULATED PROPERTIES

• Acid pKa: 11.941371
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -1.212805
• LogD (pH = 7.4): -1.2128173
• Log P: -1.2128049
• Molar Refractivity: 110.8255 cm^3
• Polarizability: 44.970135 Å^3
• Polar Surface Area: 184.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false