4-(4-{[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl]oxy}-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol

• ChemBase ID: 127000
• Molecular Formular: C36H22O18
• Molecular Mass: 742.54908
• Monoisotopic Mass: 742.08061386
• SMILES: Oc1cc(O)c2Oc3cc(O)cc(O)c3Oc2c1Oc1cc(O)c(c(c1)O)Oc1cc2Oc3c(O)cc(O)c(c3Oc2c(c1)O)Oc1cc(cc(c1)O)O
• Canonical SMILES: Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O)cc(cc1O2)Oc1c(O)cc(cc1O)Oc1c(O)cc(c2c1Oc1c(O)cc(cc1O2)O)O)O
• InChI: InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H
• InChIKey: DRZQFGYIIYNNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl]oxy}-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol
• IUPAC Traditional name: 4-(4-{[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl]oxy}-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol
• Synonyms: Dieckol

Database IDs

• CAS Number: 88095-77-6
• PubChem SID: 162221323
• PubChem CID: 3008868
• Wikipedia Title: Dieckol

CALCULATED PROPERTIES

• Acid pKa: 6.2499027
• H Acceptors: 11
• H Donor: 11
• LogD (pH = 5.5): 5.11806
• LogD (pH = 7.4): 3.634382
• Log P: 5.189546
• Molar Refractivity: 179.4175 cm^3
• Polarizability: 68.96722 Å^3
• Polar Surface Area: 287.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false