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

• ChemBase ID: 305604
• Molecular Formular: C17H16O7
• Molecular Mass: 332.30474
• Monoisotopic Mass: 332.08960285
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2=O)O)c1cc(c(cc1)OC)O)O)OC
• Canonical SMILES: COc1cc2O[C@H](c3ccc(c(c3)O)OC)[C@H](C(=O)c2c(c1)O)O
• InChI: InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3/t16-,17+/m0/s1
• InChIKey: SVPNMFZMHPLGRR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Dihydroquercetin 7,4'-dimethyl ether; Blumeatin B

Database IDs

• CAS Number: 79995-67-8

CALCULATED PROPERTIES

• Acid pKa: 8.5400095
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.1077797
• LogD (pH = 7.4): 2.0779388
• Log P: 2.1081724
• Molar Refractivity: 83.5735 cm^3
• Polarizability: 32.397045 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder