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

• ChemBase ID: 193951
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)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)(C)C)Oc1ccccc1
• InChI: InChI=1S/C17H23NO6/c1-10(19)18-13-14(20)15-12(9-21-17(2,3)24-15)23-16(13)22-11-7-5-4-6-8-11/h4-8,12-16,20H,9H2,1-3H3,(H,18,19)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: XONPHWKWCQKCCN-OXGONZEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249861
• PubChem CID: 11874640

CALCULATED PROPERTIES

• Acid pKa: 12.371562
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.81600153
• LogD (pH = 7.4): 0.81599766
• Log P: 0.81600183
• Molar Refractivity: 83.4916 cm^3
• Polarizability: 33.788925 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds