2-{4-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy}benzene-1,3,5-triol

• ChemBase ID: 129810
• Molecular Formular: C24H18O12
• Molecular Mass: 498.39252
• Monoisotopic Mass: 498.07982602
• SMILES: c1c(O)cc(O)cc1Oc1c(O)cc(cc1O)Oc1c(O)cc(cc1O)Oc1c(O)cc(O)cc1O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)Oc1cc(O)c(c(c1)O)Oc1cc(O)c(c(c1)O)Oc1cc(O)cc(c1)O
• InChI: InChI=1S/C24H18O12/c25-10-1-11(26)3-13(2-10)34-23-18(30)8-15(9-19(23)31)36-24-20(32)6-14(7-21(24)33)35-22-16(28)4-12(27)5-17(22)29/h1-9,25-33H
• InChIKey: YOFARVUPGKULPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy}benzene-1,3,5-triol
• IUPAC Traditional name: 2-{4-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy}benzene-1,3,5-triol
• Synonyms: Tetraphlorethol C

Database IDs

• PubChem SID: 162224098
• PubChem CID: 71308282
• Wikipedia Title: Tetraphlorethol_C

CALCULATED PROPERTIES

• Acid pKa: 5.815683
• H Acceptors: 9
• H Donor: 9
• LogD (pH = 5.5): 3.5559824
• LogD (pH = 7.4): 0.9544376
• Log P: 3.7420194
• Molar Refractivity: 122.6085 cm^3
• Polarizability: 46.95521 Å^3
• Polar Surface Area: 209.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false