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

• ChemBase ID: 194147
• Molecular Formular: C19H25NO7
• Molecular Mass: 379.4043
• Monoisotopic Mass: 379.16310215
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)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)(C)C)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H25NO7/c1-10(21)12-5-7-13(8-6-12)25-18-15(20-11(2)22)16(23)17-14(26-18)9-24-19(3,4)27-17/h5-8,14-18,23H,9H2,1-4H3,(H,20,22)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: DOLJWTINUGDGHB-DUQPFJRNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250057
• PubChem CID: 7082760

CALCULATED PROPERTIES

• Acid pKa: 12.193712
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.37364903
• LogD (pH = 7.4): 0.3736431
• Log P: 0.37364933
• Molar Refractivity: 93.8944 cm^3
• Polarizability: 37.55156 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds