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

• ChemBase ID: 301230
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: [C@H]1(C=CO[C@H]2[C@H]1OC(OC2)(C)C)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1C=CO[C@H]2[C@H]1OC(C)(C)OC2
• InChI: InChI=1S/C16H18O5/c1-16(2)19-10-13-14(21-16)12(8-9-18-13)20-15(17)11-6-4-3-5-7-11/h3-9,12-14H,10H2,1-2H3/t12-,13-,14+/m1/s1
• InChIKey: RADJUQJHMUFUJI-MCIONIFRSA-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 benzoate
• IUPAC Traditional name: (4aR,8R,8aS)-2,2-dimethyl-4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• Synonyms: 3-O-Benzoyl-4,6-O-isopropylidene-D-glucal

Database IDs

• CAS Number: 58871-20-8
• MDL Number: MFCD22988992

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5603843
• LogD (pH = 7.4): 2.5603843
• Log P: 2.5603843
• Molar Refractivity: 75.8081 cm^3
• Polarizability: 29.886696 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%