2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 182582
• Molecular Formular: C24H26N2O9
• Molecular Mass: 486.47124
• Monoisotopic Mass: 486.16383042
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(cc(OC2C(C(C(C(O2)CO)O)O)O)cc1)O
• Canonical SMILES: OCC1OC(Oc2ccc(c(c2)O)c2n[nH]c(c2c2ccc3c(c2)OCCO3)C)C(C(C1O)O)O
• InChI: InChI=1S/C24H26N2O9/c1-11-19(12-2-5-16-17(8-12)33-7-6-32-16)20(26-25-11)14-4-3-13(9-15(14)28)34-24-23(31)22(30)21(29)18(10-27)35-24/h2-5,8-9,18,21-24,27-31H,6-7,10H2,1H3,(H,25,26)
• InChIKey: FGZKPYGRLINESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164238492
• PubChem CID: 16395479

CALCULATED PROPERTIES

• Acid pKa: 8.3964405
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 0.7945265
• LogD (pH = 7.4): 0.7538232
• Log P: 0.795226
• Molar Refractivity: 121.8591 cm^3
• Polarizability: 49.91433 Å^3
• Polar Surface Area: 166.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds