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

• ChemBase ID: 219508
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)Oc1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@H](Oc2ccccc2)O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1
• InChI: InChI=1S/C21H23NO6/c1-13(23)22-17-18(24)19-16(27-21(17)26-15-10-6-3-7-11-15)12-25-20(28-19)14-8-4-2-5-9-14/h2-11,16-21,24H,12H2,1H3,(H,22,23)/t16-,17-,18-,19-,20?,21-/m1/s1
• InChIKey: MIUJLSMULFUXEZ-UPGRXVQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275418
• PubChem CID: 16409410

CALCULATED PROPERTIES

• Acid pKa: 12.335393
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2786562
• LogD (pH = 7.4): 2.278652
• Log P: 2.2786565
• Molar Refractivity: 98.1682 cm^3
• Polarizability: 39.648335 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