N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase ID: 174487
• Molecular Formular: C26H27NO9
• Molecular Mass: 497.49388
• Monoisotopic Mass: 497.16858145
• SMILES: c1(ccc2c(c1)oc(=O)cc2C)O[C@H]1O[C@H]2[C@@H]([C@@H]([C@@H]1NC(=O)C)O)OC(OC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@H]2[C@H](O1)[C@H](O)[C@@H]([C@H](O2)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)C
• InChI: InChI=1S/C26H27NO9/c1-13-10-21(29)34-19-11-17(8-9-18(13)19)33-26-22(27-14(2)28)23(30)24-20(35-26)12-32-25(36-24)15-4-6-16(31-3)7-5-15/h4-11,20,22-26,30H,12H2,1-3H3,(H,27,28)/t20-,22-,23-,24+,25?,26+/m1/s1
• InChIKey: IJZBRUAYYUKOIJ-IFUMAMBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC Traditional name: N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-[(4-methyl-2-oxochromen-7-yl)oxy]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• Synonyms: 4-Methylumbelliferyl 2-Acetamido-2-deoxy-4,6-O-(p-methoxyphenylmethylene)-α-D-galactopyranoside

Database IDs

• CAS Number: 1042999-77-8
• PubChem SID: 164230397
• PubChem CID: 71750673

CALCULATED PROPERTIES

• Acid pKa: 11.950303
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.2304933
• LogD (pH = 7.4): 2.2304828
• Log P: 2.2304935
• Molar Refractivity: 124.404 cm^3
• Polarizability: 49.443493 Å^3
• Polar Surface Area: 121.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid