2,2,3,3-tetrahydroxy-1,2,3,4-tetrahydronaphthalene-1,4-dione

• ChemBase ID: 119498
• Molecular Formular: C10H8O6
• Molecular Mass: 224.16692
• Monoisotopic Mass: 224.03208798
• SMILES: C1(C(C(=O)c2c(C1=O)cccc2)(O)O)(O)O
• Canonical SMILES: O=C1c2ccccc2C(=O)C(C1(O)O)(O)O
• InChI: InChI=1S/C10H8O6/c11-7-5-3-1-2-4-6(5)8(12)10(15,16)9(7,13)14/h1-4,13-16H
• InChIKey: CWHBUPIYFIPPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrahydroxy-1,2,3,4-tetrahydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,2,3,3-tetrahydroxynaphthalene-1,4-dione
• Synonyms: 2,2,3,3-tetrahydroxy-2,3-dihydronaphthalene-1,4-dione

Database IDs

• PubChem SID: 162108068
• PubChem CID: 901725

CALCULATED PROPERTIES

• Acid pKa: 7.8269587
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.37059644
• LogD (pH = 7.4): -0.5083242
• Log P: -0.36855724
• Molar Refractivity: 50.8744 cm^3
• Polarizability: 19.743368 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds