4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol

• ChemBase ID: 127216
• Molecular Formular: C18H12O9
• Molecular Mass: 372.28248
• Monoisotopic Mass: 372.04813196
• SMILES: c1c(cc(cc1O)Oc1c(cc(c2c1Oc1c(cc(cc1O2)O)O)O)O)O
• Canonical SMILES: Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O)cc(cc1O2)O)O
• InChI: InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H
• InChIKey: PCZZRBGISTUIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol
• IUPAC Traditional name: eckol
• Synonyms: 1-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-1,4-dioxin; Eckol

Database IDs

• CAS Number: 88798-74-7
• PubChem SID: 162221538
• PubChem CID: 145937
• CHEMBL: 471187
• Chemspider ID: 128740
• Wikipedia Title: Eckol

CALCULATED PROPERTIES

• Acid pKa: 7.7025056
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 2.676769
• LogD (pH = 7.4): 2.484363
• Log P: 2.6794696
• Molar Refractivity: 90.6078 cm^3
• Polarizability: 34.776505 Å^3
• Polar Surface Area: 149.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false