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

• ChemBase ID: 305600
• Molecular Formular: C16H14O7
• Molecular Mass: 318.27816
• Monoisotopic Mass: 318.07395279
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2=O)O)c1cc(c(cc1)OC)O)O)O
• Canonical SMILES: COc1ccc(cc1O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O
• InChI: InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1
• InChIKey: KQNGHARGJDXHKF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Dihydrotamarixetin; 4'-O-Methyltaxifolin

Database IDs

• CAS Number: 70411-27-7

CALCULATED PROPERTIES

• Acid pKa: 7.7539625
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.9598825
• LogD (pH = 7.4): 1.8026394
• Log P: 1.9622784
• Molar Refractivity: 79.0912 cm^3
• Polarizability: 30.502316 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder