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

• ChemBase ID: 219552
• Molecular Formular: C21H21Cl2NO6
• Molecular Mass: 454.30054
• Monoisotopic Mass: 453.07459276
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)Oc1c(cc(cc1)Cl)Cl)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1)Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C21H21Cl2NO6/c1-11(25)24-17-18(26)19-16(10-27-20(30-19)12-5-3-2-4-6-12)29-21(17)28-15-8-7-13(22)9-14(15)23/h2-9,16-21,26H,10H2,1H3,(H,24,25)/t16-,17-,18-,19-,20?,21-/m1/s1
• InChIKey: KARAYELYATWDMS-UPGRXVQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275462
• PubChem CID: 16409452

CALCULATED PROPERTIES

• Acid pKa: 11.135296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4867446
• LogD (pH = 7.4): 3.486675
• Log P: 3.4867458
• Molar Refractivity: 107.7778 cm^3
• Polarizability: 43.505527 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds