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

• ChemBase ID: 182946
• Molecular Formular: C24H26N2O9
• Molecular Mass: 486.47124
• Monoisotopic Mass: 486.16383042
• SMILES: c1(c(c2cc3c(OCO3)cc2)c[nH]n1)c1c(cc(OC2C(C(C(C(O2)CO)O)O)O)c(c1)CC)O
• Canonical SMILES: OCC1OC(Oc2cc(O)c(cc2CC)c2n[nH]cc2c2ccc3c(c2)OCO3)C(C(C1O)O)O
• InChI: InChI=1S/C24H26N2O9/c1-2-11-5-13(20-14(8-25-26-20)12-3-4-16-18(6-12)33-10-32-16)15(28)7-17(11)34-24-23(31)22(30)21(29)19(9-27)35-24/h3-8,19,21-24,27-31H,2,9-10H2,1H3,(H,25,26)
• InChIKey: GWCQPUMHZWNQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238856
• PubChem CID: 16395572

CALCULATED PROPERTIES

• Acid pKa: 8.7839365
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 1.6634787
• LogD (pH = 7.4): 1.6462967
• Log P: 1.6637557
• Molar Refractivity: 121.1611 cm^3
• Polarizability: 49.914585 Å^3
• Polar Surface Area: 166.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds