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

• ChemBase ID: 219685
• Molecular Formular: C19H20ClNO7
• Molecular Mass: 409.8176
• Monoisotopic Mass: 409.09282967
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(c3occc3)OC2)[C@@H]1O)Oc1c(Cl)cccc1)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)Oc1ccccc1Cl
• InChI: InChI=1S/C19H20ClNO7/c1-10(22)21-15-16(23)17-14(9-25-18(28-17)13-7-4-8-24-13)27-19(15)26-12-6-3-2-5-11(12)20/h2-8,14-19,23H,9H2,1H3,(H,21,22)/t14-,15-,16-,17-,18?,19-/m1/s1
• InChIKey: IOTAOIMWBQMEAL-HIQCEYAYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275595
• PubChem CID: 16409576

CALCULATED PROPERTIES

• Acid pKa: 11.323448
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.942947
• LogD (pH = 7.4): 1.9429018
• Log P: 1.9429477
• Molar Refractivity: 95.3639 cm^3
• Polarizability: 38.552807 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