octahydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 128699
• Molecular Formular: C14H8O10
• Molecular Mass: 336.20732
• Monoisotopic Mass: 336.01174646
• SMILES: Oc1c(O)c(O)c2C(=O)c3c(O)c(O)c(O)c(O)c3C(=O)c2c1O
• Canonical SMILES: O=C1c2c(C(=O)c3c1c(O)c(c(c3O)O)O)c(O)c(c(c2O)O)O
• InChI: InChI=1S/C14H8O10/c15-5-1-2(8(18)12(22)11(21)7(1)17)6(16)4-3(5)9(19)13(23)14(24)10(4)20/h17-24H
• InChIKey: KOWBNNJAGJIIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: octahydroxyanthraquinone
• Synonyms: Octahydroxyanthracenedione; Octahydroxyanthraquinone

Database IDs

• CAS Number: 169132-62-1
• PubChem SID: 162223005
• PubChem CID: 9840703
• CHEBI ID: 190016
• CHEMBL: 293801
• Chemspider ID: 8016420
• Wikipedia Title: Octahydroxyanthraquinone

CALCULATED PROPERTIES

• Acid pKa: 6.5589724
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): 3.0534089
• LogD (pH = 7.4): 1.8064749
• Log P: 3.0901835
• Molar Refractivity: 76.9982 cm^3
• Polarizability: 28.535349 Å^3
• Polar Surface Area: 195.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: -0.291
• pKa: 5.358