(5R,6R)-2,2-dimethyl-1,3-dioxepane-5,6-diol

• ChemBase ID: 101688
• Molecular Formular: C7H14O4
• Molecular Mass: 162.18366
• Monoisotopic Mass: 162.08920893
• SMILES: C1(OC[C@H]([C@@H](CO1)O)O)(C)C
• Canonical SMILES: O[C@@H]1COC(OC[C@H]1O)(C)C
• InChI: InChI=1S/C7H14O4/c1-7(2)10-3-5(8)6(9)4-11-7/h5-6,8-9H,3-4H2,1-2H3/t5-,6-/m1/s1
• InChIKey: ZCYLFZNEKLJZFK-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,6R)-2,2-dimethyl-1,3-dioxepane-5,6-diol
• IUPAC Traditional name: (5R,6R)-2,2-dimethyl-1,3-dioxepane-5,6-diol
• Synonyms: (5R,6R)-2,2-Dimethyl-1,3-dioxepane-5,6-diol

Database IDs

• CAS Number: 1151512-26-3
• MDL Number: MFCD12198132
• PubChem SID: 162087138
• PubChem CID: 15260705

CALCULATED PROPERTIES

• Acid pKa: 13.052865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7669244
• LogD (pH = 7.4): -0.76692533
• Log P: -0.7669243
• Molar Refractivity: 38.6856 cm^3
• Polarizability: 15.614053 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%