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

• ChemBase ID: 294979
• Molecular Formular: C11H16O5
• Molecular Mass: 228.24174
• Monoisotopic Mass: 228.09977361
• SMILES: CC(=O)O[C@@H]1C=CO[C@H]2[C@H]1OC(OC2)(C)C
• Canonical SMILES: CC(=O)O[C@@H]1C=CO[C@H]2[C@H]1OC(C)(C)OC2
• InChI: InChI=1S/C11H16O5/c1-7(12)15-8-4-5-13-9-6-14-11(2,3)16-10(8)9/h4-5,8-10H,6H2,1-3H3/t8-,9-,10+/m1/s1
• InChIKey: JSKNNUBJVJGXIN-BBBLOLIVSA-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-yl acetate
• IUPAC Traditional name: (4aR,8R,8aS)-2,2-dimethyl-4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-yl acetate
• Synonyms: 3-O-Acetyl-4,6-O-isopropylidene-D-glucal

Database IDs

• CAS Number: 97747-17-6
• MDL Number: MFCD22989002
• PubChem SID: 180680510
• PubChem CID: 25259938

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50620997
• LogD (pH = 7.4): 0.50620997
• Log P: 0.50620997
• Molar Refractivity: 55.1376 cm^3
• Polarizability: 22.225353 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%