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

• ChemBase ID: 194501
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1cc2c(cc1)cccc2)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)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25NO6/c1-12(23)22-17-18(24)19-16(11-25-21(2,3)28-19)27-20(17)26-15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16-20,24H,11H2,1-3H3,(H,22,23)/t16-,17-,18-,19-,20-/m1/s1
• InChIKey: OGPAUZUAEFUKSF-LASHMREHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250411
• PubChem CID: 11835399

CALCULATED PROPERTIES

• Acid pKa: 12.497805
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8054783
• LogD (pH = 7.4): 1.8054755
• Log P: 1.8054786
• Molar Refractivity: 99.9418 cm^3
• Polarizability: 41.216316 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