[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase ID: 174536
• Molecular Formular: C24H26O12
• Molecular Mass: 506.45604
• Monoisotopic Mass: 506.14242627
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H26O12/c1-11-8-20(29)35-18-9-16(6-7-17(11)18)34-24-23(33-15(5)28)22(32-14(4)27)21(31-13(3)26)19(36-24)10-30-12(2)25/h6-9,19,21-24H,10H2,1-5H3/t19-,21-,22+,23-,24+/m1/s1
• InChIKey: GBHHLVBZMNCURY-ZXGKGEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methyl acetate
• Synonyms: 4-Methyl-7-[(2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl)oxy]-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 2,3,4,6-Tetra-O-acetyl-α-D-glucopyranoside

Database IDs

• CAS Number: 67945-53-3
• PubChem SID: 164230446
• PubChem CID: 71307138

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.2756225
• LogD (pH = 7.4): 1.2756225
• Log P: 1.2756225
• Molar Refractivity: 116.5619 cm^3
• Polarizability: 47.305916 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO
• Apperance: Yellow Crystalline Solid
• Melting Point: 128-130°C