2-{[(4aR,6S,7R,8R,8aS)-7-acetamido-6-phenoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}acetic acid

• ChemBase ID: 219643
• Molecular Formular: C23H25NO8
• Molecular Mass: 443.4465
• Monoisotopic Mass: 443.15801677
• SMILES: [C@H]1([C@H]([C@@H]2OC(OC[C@H]2O[C@H]1Oc1ccccc1)c1ccccc1)OCC(=O)O)NC(=O)C
• Canonical SMILES: OC(=O)CO[C@H]1[C@@H]2OC(OC[C@H]2O[C@H]([C@@H]1NC(=O)C)Oc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25NO8/c1-14(25)24-19-21(28-13-18(26)27)20-17(31-23(19)30-16-10-6-3-7-11-16)12-29-22(32-20)15-8-4-2-5-9-15/h2-11,17,19-23H,12-13H2,1H3,(H,24,25)(H,26,27)/t17-,19-,20-,21-,22?,23-/m1/s1
• InChIKey: DVENRNKFWMZEEL-KBLLOZGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4aR,6S,7R,8R,8aS)-7-acetamido-6-phenoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}acetic acid
• IUPAC Traditional name: {[(4aR,6S,7R,8R,8aS)-7-acetamido-6-phenoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164275553
• PubChem CID: 16409535

CALCULATED PROPERTIES

• Acid pKa: 3.4372423
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.34782374
• LogD (pH = 7.4): -0.9934413
• Log P: 2.3997662
• Molar Refractivity: 109.004 cm^3
• Polarizability: 43.98053 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds