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

• ChemBase ID: 219204
• Molecular Formular: C22H25NO7
• Molecular Mass: 415.4364
• Monoisotopic Mass: 415.16310215
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)Oc1c(OC)cccc1)NC(=O)C
• Canonical SMILES: COc1ccccc1O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1NC(=O)C)O)c1ccccc1
• InChI: InChI=1S/C22H25NO7/c1-13(24)23-18-19(25)20-17(12-27-21(30-20)14-8-4-3-5-9-14)29-22(18)28-16-11-7-6-10-15(16)26-2/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)/t17-,18-,19-,20-,21?,22-/m1/s1
• InChIKey: ALKOZBGCSKIQAN-RPVYJRQVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275114
• PubChem CID: 16409119

CALCULATED PROPERTIES

• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.234673
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1209848
• LogD (pH = 7.4): 2.1209795
• Log P: 2.1209853
• Molar Refractivity: 104.6314 cm^3
• Polarizability: 42.190086 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds