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

• ChemBase ID: 304523
• Molecular Formular: C17H16O10
• Molecular Mass: 380.30294
• Monoisotopic Mass: 380.07434671
• SMILES: c12c(c(c3c(c1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)ccc(=O)o3)O)occ2
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c3ccoc3c(c3c2ccc(=O)o3)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C17H16O10/c18-5-8-10(20)11(21)12(22)17(25-8)27-14-6-1-2-9(19)26-16(6)13(23)15-7(14)3-4-24-15/h1-4,8,10-12,17-18,20-23H,5H2/t8-,10-,11+,12-,17+/m1/s1
• InChIKey: SZLNHCJQIHSOJX-BZSFSHPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furo[3,2-g]chromen-7-one
• Synonyms: 8-Hydroxy-5-O-beta-D-glucopyranosylpsoralen

Database IDs

• CAS Number: 425680-98-4

CALCULATED PROPERTIES

• Acid pKa: 8.3771105
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.28328615
• LogD (pH = 7.4): -0.3258015
• Log P: -0.2827157
• Molar Refractivity: 86.4959 cm^3
• Polarizability: 35.0782 Å^3
• Polar Surface Area: 159.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder