2,3,3-trihydroxy-2-(1,1,2-trihydroxy-3-oxo-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 295249
• Molecular Formular: C18H14O8
• Molecular Mass: 358.29896
• Monoisotopic Mass: 358.06886741
• SMILES: c1ccc2c(c1)C(=O)C(C2(O)O)(C1(C(=O)c2ccccc2C1(O)O)O)O
• Canonical SMILES: O=C1c2ccccc2C(C1(O)C1(O)C(=O)c2c(C1(O)O)cccc2)(O)O
• InChI: InChI=1S/C18H14O8/c19-13-9-5-1-3-7-11(9)17(23,24)15(13,21)16(22)14(20)10-6-2-4-8-12(10)18(16,25)26/h1-8,21-26H
• InChIKey: QHVADKNWNMILPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trihydroxy-2-(1,1,2-trihydroxy-3-oxo-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2,3,3-trihydroxy-2-(1,1,2-trihydroxy-3-oxoinden-2-yl)inden-1-one
• Synonyms: 2,2',3,3,3',3'-Hexahydroxy-2,2'-biindan-1,1'-dione; Hydrindantin dihydrate; 二水合还原茚三酮

Database IDs

• CAS Number: 5950-69-6
• EC Number: 227-713-1
• MDL Number: MFCD00149242
• Beilstein Number: 1895666
• Merck Index: 144775
• PubChem SID: 180680780
• PubChem CID: 22232

CALCULATED PROPERTIES

• Acid pKa: 9.105844
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.30609682
• LogD (pH = 7.4): -0.31448036
• Log P: -0.3059893
• Molar Refractivity: 85.7458 cm^3
• Polarizability: 33.478386 Å^3
• Polar Surface Area: 155.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 250°C dec.

Safety Information

• RTECS: DU2989000
• TSCA Listed: 是

Product Information

• Purity: 98%

REFERENCES

• Reagent for photometric determination of amino acids.