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

• ChemBase ID: 174540
• Molecular Formular: C22H24O11
• Molecular Mass: 464.41936
• Monoisotopic Mass: 464.13186159
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: 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/C22H24O11/c1-10-7-18(27)32-16-8-14(5-6-15(10)16)31-22-21(30-13(4)26)20(29-12(3)25)19(28-11(2)24)17(9-23)33-22/h5-8,17,19-23H,9H2,1-4H3/t17-,19-,20+,21-,22-/m1/s1
• InChIKey: FKGDWIJBIHCCST-MIUGBVLSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937018-36-5
• PubChem SID: 164230450
• PubChem CID: 16126095

CALCULATED PROPERTIES

• Acid pKa: 14.5815525
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.83449703
• LogD (pH = 7.4): 0.83449703
• Log P: 0.83449703
• Molar Refractivity: 107.4104 cm^3
• Polarizability: 43.448814 Å^3
• Polar Surface Area: 143.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true