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

• ChemBase ID: 301548
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: [C@H]1(C=COC2[C@H]1OC(OC2)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C1OCC2[C@@H](O1)[C@H](O)C=CO2
• InChI: InChI=1S/C14H16O5/c1-16-10-4-2-9(3-5-10)14-18-8-12-13(19-14)11(15)6-7-17-12/h2-7,11-15H,8H2,1H3/t11-,12?,13+,14?/m1/s1
• InChIKey: SSKZQXMNNREVNP-ZIHBUVQPSA-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-ol
• IUPAC Traditional name: (8R,8aS)-2-(4-methoxyphenyl)-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-ol
• Synonyms: 4,6-O-(4-Methoxybenzylidene)-D-glucal

Database IDs

• CAS Number: 312623-79-3
• MDL Number: MFCD01863528

CALCULATED PROPERTIES

• Acid pKa: 13.638014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.370068
• LogD (pH = 7.4): 1.3700676
• Log P: 1.370068
• Molar Refractivity: 67.1259 cm^3
• Polarizability: 26.764338 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%