(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305159
• Molecular Formular: C20H20O10
• Molecular Mass: 420.3668
• Monoisotopic Mass: 420.10564684
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C20H20O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17-25,27H,7H2/t12-,15+,17-,18-,19+,20+/m1/s1
• InChIKey: MFEQYWBUZLFDAE-ARLBNVOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Aromadendrin 3-O-beta-D-xylopyranoside; BBP01577

CALCULATED PROPERTIES

• Log P: 0.9794489
• Molar Refractivity: 99.0788 cm^3
• Polarizability: 39.2072 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 7.748155
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 0.97702074
• LogD (pH = 7.4): 0.81744725

PROPERTIES

Physical Property

• Apperance: Powder