(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 304543
• Molecular Formular: C21H26O11
• Molecular Mass: 454.42454
• Monoisotopic Mass: 454.14751165
• SMILES: c12c(c(c3c(c1)O[C@@H](C3)C(C)(O)C)O)c(=O)cc(o2)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3O)C[C@H](O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H26O11/c1-21(2,28)14-4-9-11(31-14)5-12-15(16(9)24)10(23)3-8(30-12)7-29-20-19(27)18(26)17(25)13(6-22)32-20/h3,5,13-14,17-20,22,24-28H,4,6-7H2,1-2H3/t13-,14+,17-,18+,19-,20-/m1/s1
• InChIKey: YMKQLZWZRFMJBN-SHWJXYDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H-furo[3,2-g]chromen-5-one
• Synonyms: prim-O-Glucosylangelicain

Database IDs

• CAS Number: 85889-15-2

CALCULATED PROPERTIES

• Acid pKa: 7.539047
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -0.6546441
• LogD (pH = 7.4): -0.8853125
• Log P: -0.6507237
• Molar Refractivity: 107.8374 cm^3
• Polarizability: 42.231464 Å^3
• Polar Surface Area: 175.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder