4-methyl-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 132267
• Molecular Formular: C15H16O7
• Molecular Mass: 308.28334
• Monoisotopic Mass: 308.08960285
• SMILES: Cc1cc(=O)oc2c1ccc(c2)OC1C(C(C(CO1)O)O)O
• Canonical SMILES: OC1COC(C(C1O)O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3
• InChIKey: JWIYLOHVJDJZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-2-one
• Synonyms: 4-Methylumbelliferyl α-L-arabinopyranoside

Database IDs

• CAS Number: 69414-26-2
• EC Number: 273-991-2
• MDL Number: MFCD00064087
• PubChem SID: 24896807; 162226544
• PubChem CID: 3085411

CALCULATED PROPERTIES

• Acid pKa: 12.23502
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.14145567
• LogD (pH = 7.4): 0.1414494
• Log P: 0.14145575
• Molar Refractivity: 73.9934 cm^3
• Polarizability: 29.374954 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 2
• 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: ≥99% (HPLC)