(2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 304324
• Molecular Formular: C15H12O7
• Molecular Mass: 304.25158
• Monoisotopic Mass: 304.05830272
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2=O)O)c1c(cccc1O)O)O)O
• Canonical SMILES: Oc1cc2O[C@H](c3c(O)cccc3O)[C@H](C(=O)c2c(c1)O)O
• InChI: InChI=1S/C15H12O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,14-19,21H/t14-,15+/m0/s1
• InChIKey: NBQYBZYBTNQEQG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 3,5,7,2',6'-Pentahydroxyflavanone; 2',6'-Dihydroxypinobanksin

Database IDs

• CAS Number: 80366-15-0

CALCULATED PROPERTIES

• Acid pKa: 7.719556
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.8137903
• LogD (pH = 7.4): 1.6413487
• Log P: 1.8163843
• Molar Refractivity: 74.6089 cm^3
• Polarizability: 28.609772 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder