5,6,11,14-tetraoxapentaphene-1,3,7,9,12-pentol

• ChemBase ID: 127217
• Molecular Formular: C18H10O9
• Molecular Mass: 370.2666
• Monoisotopic Mass: 370.0324819
• SMILES: Oc1cc(O)c2oc3c(oc2c1)c(O)cc1oc2c(O)cc(O)cc2oc31
• Canonical SMILES: Oc1cc(O)c2c(c1)oc1c(o2)c2oc3cc(O)cc(c3oc2cc1O)O
• InChI: InChI=1S/C18H10O9/c19-6-1-8(21)14-11(3-6)26-17-13(24-14)5-10(23)16-18(17)27-15-9(22)2-7(20)4-12(15)25-16/h1-5,19-23H
• InChIKey: LBHQACSAGWCMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,11,14-tetraoxapentaphene-1,3,7,9,12-pentol
• IUPAC Traditional name: 5,6,11,14-tetraoxapentaphene-1,3,7,9,12-pentol
• Synonyms: Dioxinodehydroeckol; Eckstolonol

Database IDs

• PubChem SID: 162221539
• PubChem CID: 10429214
• Chemspider ID: 8604642
• Wikipedia Title: Eckstolonol

CALCULATED PROPERTIES

• Acid pKa: 6.56243
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.4886062
• LogD (pH = 7.4): 1.2303944
• Log P: 2.5250144
• Molar Refractivity: 88.2089 cm^3
• Polarizability: 37.81875 Å^3
• Polar Surface Area: 153.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true