3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 194300
• Molecular Formular: C24H21F3O10
• Molecular Mass: 526.4127496
• Monoisotopic Mass: 526.10868153
• SMILES: c1(c(c(=O)c2c(o1)cc(O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)cc2)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccc3c(c2)oc(c(c3=O)c2ccc3c(c2)OCCO3)C(F)(F)F)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C24H21F3O10/c25-24(26,27)22-17(10-1-4-13-15(7-10)34-6-5-33-13)18(29)12-3-2-11(8-14(12)36-22)35-23-21(32)20(31)19(30)16(9-28)37-23/h1-4,7-8,16,19-21,23,28,30-32H,5-6,9H2/t16-,19-,20+,21-,23-/m0/s1
• InChIKey: HDBMUOUNOGEIDP-QRDGOAKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

Database IDs

• PubChem SID: 164250210
• PubChem CID: 1747940

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 1.0794283
• LogD (pH = 7.4): 1.0794216
• Log P: 1.0794284
• Molar Refractivity: 117.3435 cm^3
• Polarizability: 45.2324 Å^3
• Polar Surface Area: 144.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds