4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol

• ChemBase ID: 125507
• Molecular Formular: C36H22O18
• Molecular Mass: 742.54908
• Monoisotopic Mass: 742.08061386
• SMILES: c1c(cc(cc1O)Oc1c(cc(c2c1Oc1c(cc(c(c1O2)c1c2c(c(cc1O)O)Oc1c(O2)c(cc(c1Oc1cc(cc(c1)O)O)O)O)O)O)O)O)O
• Canonical SMILES: Oc1cc(cc(c1)O)Oc1c(O)cc(c2c1Oc1c(O)cc(c(c1O2)c1c(O)cc(c2c1Oc1c(O)cc(c(c1O2)Oc1cc(O)cc(c1)O)O)O)O)O
• InChI: InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-21(45)9-23(47)31-35(29)53-27-19(43)7-17(41)25(33(27)51-31)26-18(42)8-20(44)28-34(26)52-32-24(48)10-22(46)30(36(32)54-28)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H
• InChIKey: HBJNTPFHQKXWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol
• IUPAC Traditional name: 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol
• Synonyms: 6,6'-Bieckol

Database IDs

• CAS Number: 88095-81-2
• PubChem SID: 162219857
• PubChem CID: 137388
• Wikipedia Title: 6,6'-Bieckol

CALCULATED PROPERTIES

• Acid pKa: 7.370258
• H Acceptors: 12
• H Donor: 12
• LogD (pH = 5.5): 5.027119
• LogD (pH = 7.4): 4.627279
• Log P: 5.032919
• Molar Refractivity: 180.2938 cm^3
• Polarizability: 70.1216 Å^3
• Polar Surface Area: 298.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false