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

• ChemBase ID: 191936
• Molecular Formular: C23H22O10
• Molecular Mass: 458.41478
• Monoisotopic Mass: 458.1212969
• SMILES: c1(c(=O)c2c(oc1)cc(O[C@H]1C(C([C@@H](C(O1)CO)O)O)O)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCC1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(c2)OCCO3)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C23H22O10/c24-9-18-20(26)21(27)22(28)23(33-18)32-12-2-3-13-16(8-12)31-10-14(19(13)25)11-1-4-15-17(7-11)30-6-5-29-15/h1-4,7-8,10,18,20-24,26-28H,5-6,9H2/t18?,20-,21?,22?,23-/m1/s1
• InChIKey: BAIAFWNWTHLWBX-LVCOMAGMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247846
• PubChem CID: 25075948

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 0.27906737
• LogD (pH = 7.4): 0.2790606
• Log P: 0.27906746
• Molar Refractivity: 110.8229 cm^3
• Polarizability: 43.911594 Å^3
• Polar Surface Area: 144.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds