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

• ChemBase ID: 220073
• Molecular Formular: C21H23NO8
• Molecular Mass: 417.40922
• Monoisotopic Mass: 417.1423667
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(c3occc3)OC2)[C@@H]1O)Oc1ccc(C(=O)C)cc1)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)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H23NO8/c1-11(23)13-5-7-14(8-6-13)28-21-17(22-12(2)24)18(25)19-16(29-21)10-27-20(30-19)15-4-3-9-26-15/h3-9,16-21,25H,10H2,1-2H3,(H,22,24)/t16-,17-,18-,19-,20?,21-/m1/s1
• InChIKey: NLFBZPXTFIBIDP-UPGRXVQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275983
• PubChem CID: 17571927

CALCULATED PROPERTIES

• Acid pKa: 11.81246
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8965502
• LogD (pH = 7.4): 0.8965357
• Log P: 0.8965506
• Molar Refractivity: 100.9619 cm^3
• Polarizability: 40.360462 Å^3
• Polar Surface Area: 116.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds