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

• ChemBase ID: 301664
• Molecular Formular: C16H18O6
• Molecular Mass: 306.31052
• Monoisotopic Mass: 306.1103383
• SMILES: CC(=O)O[C@@H]1C=COC2[C@H]1OC(OC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1OCC2[C@@H](O1)[C@@H](C=CO2)OC(=O)C
• InChI: InChI=1S/C16H18O6/c1-10(17)21-13-7-8-19-14-9-20-16(22-15(13)14)11-3-5-12(18-2)6-4-11/h3-8,13-16H,9H2,1-2H3/t13-,14?,15+,16?/m1/s1
• InChIKey: MFCOFWGQDDMFBW-CIDNJEQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,8aS)-2-(4-methoxyphenyl)-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-yl acetate
• IUPAC Traditional name: (8R,8aS)-2-(4-methoxyphenyl)-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-yl acetate
• Synonyms: 3-O-Acetyl-4,6-O-(4-methoxybenzylidene)-D-glucal

Database IDs

• MDL Number: MFCD22989015

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8111933
• LogD (pH = 7.4): 1.8111933
• Log P: 1.8111933
• Molar Refractivity: 76.2774 cm^3
• Polarizability: 30.61514 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%