2,6-diphenyl-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid

• ChemBase ID: 166904
• Molecular Formular: C20H18O8
• Molecular Mass: 386.35212
• Monoisotopic Mass: 386.10016754
• SMILES: C1(OC(OC2C1OC(OC2C(=O)O)c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1OC(OC2C1OC(OC2C(=O)O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18O8/c21-17(22)15-14-13(25-19(27-15)11-7-3-1-4-8-11)16(18(23)24)28-20(26-14)12-9-5-2-6-10-12/h1-10,13-16,19-20H,(H,21,22)(H,23,24)
• InChIKey: SAXMJKQNXWJEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diphenyl-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid
• IUPAC Traditional name: 2,6-diphenyl-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4,8-dicarboxylic acid
• Synonyms: 2,4:3,5-Di-O-benzylidene-L-idaric Acid

Database IDs

• PubChem SID: 162261037
• PubChem CID: 45038947

CALCULATED PROPERTIES

• Acid pKa: 3.142932
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.7921523
• LogD (pH = 7.4): -3.5131702
• Log P: 3.2406888
• Molar Refractivity: 91.9056 cm^3
• Polarizability: 37.105156 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >250°C dec.