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

• ChemBase ID: 304458
• Molecular Formular: C20H24O10
• Molecular Mass: 424.39856
• Monoisotopic Mass: 424.13694697
• SMILES: c12c(cc3c(c1)ccc(=O)o3)O[C@@H]([C@@H]2O)C(C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OC([C@H]2Oc3c([C@H]2O)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H24O10/c1-20(2,30-19-17(26)16(25)15(24)12(7-21)29-19)18-14(23)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3/t12-,14-,15-,16+,17-,18+,19+/m1/s1
• InChIKey: KLPNFWKZLQAVTH-LDCXIIFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87592-77-6

CALCULATED PROPERTIES

• Acid pKa: 12.155822
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.9574383
• LogD (pH = 7.4): -0.9574458
• Log P: -0.9574382
• Molar Refractivity: 99.9617 cm^3
• Polarizability: 39.885868 Å^3
• Polar Surface Area: 155.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.5