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

• ChemBase ID: 126865
• Molecular Formular: C15H16O9
• Molecular Mass: 340.28214
• Monoisotopic Mass: 340.07943209
• SMILES: O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2o1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1
• InChIKey: HOIXTKAYCMNVMY-PVOAASPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: daphnin
• Synonyms: Daphnoside; 7-(β-D-Glucopyranosyloxy)-8-hydroxycoumarin; Daphnetin 7-β-D-glucopyranoside; Daphnin

Database IDs

• CAS Number: 486-55-5
• PubChem SID: 162221192
• PubChem CID: 439499
• CHEBI ID: 17989
• Chemspider ID: 16735762
• Wikipedia Title: Daphnin

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.56273
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.44184285
• LogD (pH = 7.4): -0.4421352
• Log P: -0.44183913
• Molar Refractivity: 77.6548 cm^3
• Polarizability: 30.740395 Å^3
• Polar Surface Area: 145.91 Å^2