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

• ChemBase ID: 194225
• Molecular Formular: C18H25NO6
• Molecular Mass: 351.3942
• Monoisotopic Mass: 351.16818753
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc(cc1)C)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
• InChI: InChI=1S/C18H25NO6/c1-10-5-7-12(8-6-10)23-17-14(19-11(2)20)15(21)16-13(24-17)9-22-18(3,4)25-16/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)/t13-,14-,15-,16-,17-/m1/s1
• InChIKey: VVSILPIHCMHNLR-WRQOLXDDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250135
• PubChem CID: 7082802

CALCULATED PROPERTIES

• Log P: 1.3294232
• Molar Refractivity: 88.5328 cm^3
• Polarizability: 35.5444 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.434833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.329423
• LogD (pH = 7.4): 1.3294196

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds