(4aR,8aR)-2-phenyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-one

• ChemBase ID: 301274
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: O=C1C=CO[C@@H]2COC(O[C@@H]12)c1ccccc1
• Canonical SMILES: O=C1C=CO[C@H]2[C@H]1OC(OC2)c1ccccc1
• InChI: InChI=1S/C13H12O4/c14-10-6-7-15-11-8-16-13(17-12(10)11)9-4-2-1-3-5-9/h1-7,11-13H,8H2/t11-,12+,13?/m1/s1
• InChIKey: JNDIWSQURYPIDK-OJRHAOMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-phenyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-one
• IUPAC Traditional name: (4aR,8aR)-2-phenyl-2H,4H,4aH,8aH-pyrano[3,2-d][1,3]dioxin-8-one
• Synonyms: (4aR,8aR)-2-Phenyl-4,4a-dihydropyrano[3,2-d][1,3]dioxin-8(8aH)-one; 4,6-O-Benzylidene-1,5-anhydro-2-deoxy-D-erythro-hex-1-en-3-ulose

Database IDs

• CAS Number: 23346-01-2
• MDL Number: MFCD22988996

CALCULATED PROPERTIES

• Acid pKa: 18.069342
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1429152
• LogD (pH = 7.4): 2.1429152
• Log P: 2.1429152
• Molar Refractivity: 59.896 cm^3
• Polarizability: 23.682192 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%