[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(2-phenyl-1,3-dioxan-5-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase ID: 178208
• Molecular Formular: C24H30O12
• Molecular Mass: 510.4878
• Monoisotopic Mass: 510.1737264
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC1COC(OC1)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC2COC(OC2)c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H30O12/c1-13(25)29-12-19-20(32-14(2)26)21(33-15(3)27)22(34-16(4)28)24(36-19)35-18-10-30-23(31-11-18)17-8-6-5-7-9-17/h5-9,18-24H,10-12H2,1-4H3/t18?,19-,20-,21+,22-,23?,24-/m1/s1
• InChIKey: JRCALRXNXUDXSR-BTNZFBCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(2-phenyl-1,3-dioxan-5-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(2-phenyl-1,3-dioxan-5-yl)oxy]oxan-2-yl]methyl acetate
• Synonyms: 1,3-Benzylidene-2-(tetraacetylglucosido)glycerol; 2-Phenyl-1,3-dioxan-5-yl β-D-Galactopyranoside Tetraacetate; 2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl (1,3-Benzylidene)glycerol

Database IDs

• CAS Number: 213264-93-8
• PubChem SID: 164234118
• PubChem CID: 71752388

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.3197312
• LogD (pH = 7.4): 1.3197312
• Log P: 1.3197312
• Molar Refractivity: 116.419 cm^3
• Polarizability: 48.12281 Å^3
• Polar Surface Area: 142.12 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Solid

DETAILS

Toronto Research Chemicals - T280200

Protected β-Glucosylglycerol, and an intermediate in its synthesis.