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

• ChemBase ID: 301714
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: [C@H]1(C=COC2[C@H]1OC(OC2)c1ccc(cc1)OC)OC(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1OCC2[C@@H](O1)[C@@H](C=CO2)OC(=O)c1ccccc1
• InChI: InChI=1S/C21H20O6/c1-23-16-9-7-15(8-10-16)21-25-13-18-19(27-21)17(11-12-24-18)26-20(22)14-5-3-2-4-6-14/h2-12,17-19,21H,13H2,1H3/t17-,18?,19+,21?/m1/s1
• InChIKey: XYNKWBOCIJIFSG-GUFYVYCGSA-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 benzoate
• IUPAC Traditional name: (8R,8aS)-2-(4-methoxyphenyl)-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• Synonyms: 3-O-Benzoyl-4,6-O-(4-methoxybenzylidene)-D-glucal

Database IDs

• MDL Number: MFCD22989019

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8653677
• LogD (pH = 7.4): 3.8653677
• Log P: 3.8653677
• Molar Refractivity: 96.9479 cm^3
• Polarizability: 38.29671 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%