N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-{2-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenoxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase ID: 219465
• Molecular Formular: C28H27NO8
• Molecular Mass: 505.51588
• Monoisotopic Mass: 505.17366683
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(c3occc3)OC2)[C@@H]1O)Oc1c(/C=C/C(=O)c2ccccc2)cccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccco1)Oc1ccccc1/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C28H27NO8/c1-17(30)29-24-25(32)26-23(16-34-27(37-26)22-12-7-15-33-22)36-28(24)35-21-11-6-5-10-19(21)13-14-20(31)18-8-3-2-4-9-18/h2-15,23-28,32H,16H2,1H3,(H,29,30)/b14-13+/t23-,24-,25-,26-,27?,28-/m1/s1
• InChIKey: KFBKUSUFGSUNCE-CENUDFKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-{2-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenoxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC Traditional name: N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-{2-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenoxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

Database IDs

• PubChem SID: 164275375
• PubChem CID: 16409371

CALCULATED PROPERTIES

• Acid pKa: 11.857131
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.2559822
• LogD (pH = 7.4): 3.255969
• Log P: 3.2559826
• Molar Refractivity: 131.3781 cm^3
• Polarizability: 51.53377 Å^3
• Polar Surface Area: 116.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds