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

• ChemBase ID: 134344
• Molecular Formular: C16H18O7
• Molecular Mass: 322.30992
• Monoisotopic Mass: 322.10525292
• SMILES: Cc1cc(=O)oc2c1ccc(c2)OC1C(C(C(C(O1)C)O)O)O
• Canonical SMILES: OC1C(OC(C(C1O)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
• InChIKey: CQKHENXHLAUMBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-2-one
• Synonyms: 4-Methylumbelliferyl β-L-fucopyranoside; 4-Methylumbelliferyl β-L-fucoside; 4-Methylumbelliferyl α-L-rhamnopyranoside; 4-Methylumbelliferyl β-D-fucopyranoside; 4-Methylumbelliferyl β-D-fucoside

Database IDs

• CAS Number: 55487-93-9; 72601-82-2; 106488-05-5
• EC Number: 276-730-0; 259-666-8
• MDL Number: MFCD00069854; MFCD00067660; MFCD00171591
• PubChem SID: 24897253; 24897018; 24896926; 162228620
• PubChem CID: 3573836

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

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

Product Information

• Empirical Formula (Hill Notation): C16H18O7