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

• ChemBase ID: 104365
• Molecular Formular: C16H18O7
• Molecular Mass: 322.30992
• Monoisotopic Mass: 322.10525292
• SMILES: O=c1oc2cc(O[C@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)ccc2c(c1)C
• Canonical SMILES: O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O)O)C)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3/t8-,13+,14+,15-,16+/m0/s1
• InChIKey: CQKHENXHLAUMBH-NXPHAWEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-2-one
• Synonyms: 4-Methylumbelliferyl β-L-fucopyranoside; 4-METHYLUMBELLIFERYLβ-L-FUCOSIDE

Database IDs

• CAS Number: 72601-82-2
• EC Number: 276-730-0
• PubChem SID: 162093084
• PubChem CID: 3045274

CALCULATED PROPERTIES

• Acid pKa: 12.213621
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.55803066
• LogD (pH = 7.4): 0.5580241
• Log P: 0.5580308
• Molar Refractivity: 78.4122 cm^3
• Polarizability: 31.199207 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Protect from light

DETAILS

MP Biomedicals - 02155692

(4-Methylumbelliferyl β-L-fucopyranoside) Crystalline