(4aR,8R,8aS)-2,2-dimethyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-ol

• ChemBase ID: 301287
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: [C@H]1(C=CO[C@H]2[C@H]1OC(OC2)(C)C)O
• Canonical SMILES: O[C@@H]1C=CO[C@H]2[C@H]1OC(C)(C)OC2
• InChI: InChI=1S/C9H14O4/c1-9(2)12-5-7-8(13-9)6(10)3-4-11-7/h3-4,6-8,10H,5H2,1-2H3/t6-,7-,8+/m1/s1
• InChIKey: GAQDIYMHBQNXLE-PRJMDXOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8R,8aS)-2,2-dimethyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-ol
• IUPAC Traditional name: (4aR,8R,8aS)-2,2-dimethyl-4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-ol
• Synonyms: 4,6-O-Isopropylidene-D-glucal

Database IDs

• CAS Number: 51450-36-3
• MDL Number: MFCD22988998

CALCULATED PROPERTIES

• Acid pKa: 13.638179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.065084524
• LogD (pH = 7.4): 0.06508428
• Log P: 0.06508453
• Molar Refractivity: 45.9861 cm^3
• Polarizability: 18.369797 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%