dihydroxycyclohex-5-ene-1,2,3,4-tetrone

• ChemBase ID: 129271
• Molecular Formular: C6H2O6
• Molecular Mass: 170.07648
• Monoisotopic Mass: 169.98513778
• SMILES: C1(=C(C(=O)C(=O)C(=O)C1=O)O)O
• Canonical SMILES: OC1=C(O)C(=O)C(=O)C(=O)C1=O
• InChI: InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H
• InChIKey: WCJLIWFWHPOTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxycyclohex-5-ene-1,2,3,4-tetrone
• IUPAC Traditional name: rhodizonic acid
• Synonyms: dihydroxydiquinoyl; dioxydiquinone; Rhodizonic acid; 2,3,5,5,6,6-Hexahydroxy-2-cyclohexene-1,4-dione; Rhodizonic acid dihydrate; 玫瑰红酸二水合物

Database IDs

• CAS Number: 118-76-3; 63183-44-8
• EC Number: 204-276-5
• MDL Number: MFCD00149072
• Beilstein Number: 2047007
• PubChem SID: 162223565
• PubChem CID: 67050
• Wikipedia Title: Rhodizonic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.342358
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6651027
• LogD (pH = 7.4): -3.3806555
• Log P: 0.34240055
• Molar Refractivity: 35.4872 cm^3
• Polarizability: 12.755052 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C; ca 248°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%