N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-phenoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase ID: 219308
• Molecular Formular: C19H21NO7
• Molecular Mass: 375.37254
• Monoisotopic Mass: 375.13180202
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(c3occc3)OC2)[C@@H]1O)Oc1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccco1)Oc1ccccc1
• InChI: InChI=1S/C19H21NO7/c1-11(21)20-15-16(22)17-14(10-24-18(27-17)13-8-5-9-23-13)26-19(15)25-12-6-3-2-4-7-12/h2-9,14-19,22H,10H2,1H3,(H,20,21)/t14-,15-,16-,17-,18?,19-/m1/s1
• InChIKey: CXQKCMGAIZFUAQ-HIQCEYAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-phenoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC Traditional name: N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-phenoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

Database IDs

• PubChem SID: 164275218
• PubChem CID: 16409218

CALCULATED PROPERTIES

• Acid pKa: 11.928178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3389027
• LogD (pH = 7.4): 1.3388916
• Log P: 1.3389031
• Molar Refractivity: 90.5591 cm^3
• Polarizability: 36.595566 Å^3
• Polar Surface Area: 99.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds