7-{[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-methyl-2H-chromen-2-one

• ChemBase ID: 174496
• Molecular Formular: C15H16O7
• Molecular Mass: 308.28334
• Monoisotopic Mass: 308.08960285
• SMILES: [C@@H]1(C([C@H](O[C@@H]1Oc1ccc2c(c1)oc(=O)cc2C)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@@H]([C@H](C1O)O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C15H16O7/c1-7-4-12(17)21-10-5-8(2-3-9(7)10)20-15-14(19)13(18)11(6-16)22-15/h2-5,11,13-16,18-19H,6H2,1H3/t11-,13?,14-,15+/m1/s1
• InChIKey: FAGLTVBWEMHJRP-JZIBPQBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-methylchromen-2-one
• Synonyms: 7-(α-L-Arabinofuranosyloxy)-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl α-L-Arabinosfuranoside

Database IDs

• CAS Number: 77471-44-4
• PubChem SID: 164230406
• PubChem CID: 71750677

CALCULATED PROPERTIES

• Acid pKa: 12.2647915
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.14145568
• LogD (pH = 7.4): 0.14144982
• Log P: 0.14145575
• Molar Refractivity: 73.9934 cm^3
• Polarizability: 29.374954 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true