2,3,5,8-tetrahydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 179879
• Molecular Formular: C10H6O6
• Molecular Mass: 222.15104
• Monoisotopic Mass: 222.01643791
• SMILES: C1(=C(C(=O)c2c(C1=O)c(ccc2O)O)O)O
• Canonical SMILES: OC1=C(O)C(=O)c2c(C1=O)c(O)ccc2O
• InChI: InChI=1S/C10H6O6/c11-3-1-2-4(12)6-5(3)7(13)9(15)10(16)8(6)14/h1-2,11-12,15-16H
• InChIKey: MECWRBUQZSSVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,8-tetrahydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3,5,8-tetrahydroxy-1,4-dihydronaphthalene-1,4-dione
• Synonyms: Spinizarine

Database IDs

• PubChem SID: 164235789
• PubChem CID: 927949

CALCULATED PROPERTIES

• Acid pKa: 6.590757
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.116239
• LogD (pH = 7.4): 0.2815769
• Log P: 1.149872
• Molar Refractivity: 54.0798 cm^3
• Polarizability: 19.467001 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Antioxidant

Product Information

• Application(s): Antioxidant