N-[(4aR,6S,7R,8R,8aS)-6-(2,5-dimethylphenoxy)-8-hydroxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase ID: 193957
• Molecular Formular: C19H27NO6
• Molecular Mass: 365.42078
• Monoisotopic Mass: 365.18383759
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1c(ccc(c1)C)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)Oc1cc(C)ccc1C
• InChI: InChI=1S/C19H27NO6/c1-10-6-7-11(2)13(8-10)24-18-15(20-12(3)21)16(22)17-14(25-18)9-23-19(4,5)26-17/h6-8,14-18,22H,9H2,1-5H3,(H,20,21)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: YSVLWEZRMAGNEW-DUQPFJRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4aR,6S,7R,8R,8aS)-6-(2,5-dimethylphenoxy)-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-(2,5-dimethylphenoxy)-8-hydroxy-2,2-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

Database IDs

• PubChem SID: 164249867
• PubChem CID: 7082581

CALCULATED PROPERTIES

• Acid pKa: 12.503012
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8428444
• LogD (pH = 7.4): 1.8428415
• Log P: 1.8428446
• Molar Refractivity: 93.574 cm^3
• Polarizability: 37.30243 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