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

• ChemBase ID: 125540
• Molecular Formular: C36H22O18
• Molecular Mass: 742.54908
• Monoisotopic Mass: 742.08061386
• SMILES: c1c(cc(cc1O)Oc1c(cc(c2c1Oc1c(c(c(cc1O2)O)c1c(cc2c(c1O)Oc1c(O2)c(cc(c1Oc1cc(cc(c1)O)O)O)O)O)O)O)O)O
• Canonical SMILES: Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O2)cc(c(c1O)c1c(O)cc2c(c1O)Oc1c(O2)c(O)cc(c1Oc1cc(O)cc(c1)O)O)O)O
• InChI: InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-19(43)7-21(45)31-35(29)53-33-23(51-31)9-17(41)25(27(33)47)26-18(42)10-24-34(28(26)48)54-36-30(20(44)8-22(46)32(36)52-24)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H
• InChIKey: FHYNTHBAMAEFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89445-12-5
• PubChem SID: 162219890
• PubChem CID: 3008867
• Wikipedia Title: 8,8′-Bieckol

CALCULATED PROPERTIES

• Acid pKa: 7.1249156
• H Acceptors: 12
• H Donor: 12
• LogD (pH = 5.5): 5.0227537
• LogD (pH = 7.4): 4.423888
• Log P: 5.032919
• Molar Refractivity: 180.2938 cm^3
• Polarizability: 70.12106 Å^3
• Polar Surface Area: 298.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false