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

• ChemBase ID: 301692
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: [C@H]1(C=COC2[C@H]1OC(OC2)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1C=COC2[C@H]1OC(OC2)c1ccccc1
• InChI: InChI=1S/C20H18O5/c21-19(14-7-3-1-4-8-14)24-16-11-12-22-17-13-23-20(25-18(16)17)15-9-5-2-6-10-15/h1-12,16-18,20H,13H2/t16-,17?,18+,20?/m1/s1
• InChIKey: QWLNVMKXXWQLSN-BHASAWDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,8aS)-2-phenyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• IUPAC Traditional name: (8R,8aS)-2-phenyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• Synonyms: 3-O-Benzoyl-4,6-O-benzylidene-D-glucal

Database IDs

• MDL Number: MFCD22989018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.023039
• LogD (pH = 7.4): 4.023039
• Log P: 4.023039
• Molar Refractivity: 90.4847 cm^3
• Polarizability: 35.76622 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%