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

• ChemBase ID: 106188
• Molecular Formular: C16H18O8
• Molecular Mass: 338.30932
• Monoisotopic Mass: 338.10016754
• SMILES: O=c1oc2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)ccc2c(c1)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15+,16-/m1/s1
• InChIKey: YUDPTGPSBJVHCN-NZBFACKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
• Synonyms: 4-Methylumbelliferyl β-D-mannoside; 4-Methylumbelliferyl β-D-mannopyranoside; 4-METHYLUMBELLIFERYL-β-D-MANNOPYRANOSIDE

Database IDs

• CAS Number: 67909-30-2
• MDL Number: MFCD00069855
• PubChem SID: 162087680; 24896580
• PubChem CID: 194267

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.4888793
• LogD (pH = 7.4): -0.48888606
• Log P: -0.4888792
• Molar Refractivity: 79.9559 cm^3
• Polarizability: 31.877827 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (TLC)
• Quality Level: PREMIUM