(2S,3S,4R,5R)-4-(acetyloxy)-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl acetate

• ChemBase ID: 176287
• Molecular Formular: C22H32O16
• Molecular Mass: 552.47988
• Monoisotopic Mass: 552.16903494
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)O[C@]1([C@H]([C@H]([C@H](O1)CO)OC(=O)C)OC(=O)C)CO)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)CO)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C22H32O16/c1-9(26)31-16-14(6-23)36-21(19(34-12(4)29)18(16)33-11(3)28)38-22(8-25)20(35-13(5)30)17(32-10(2)27)15(7-24)37-22/h14-21,23-25H,6-8H2,1-5H3/t14-,15-,16+,17-,18+,19-,20+,21-,22+/m1/s1
• InChIKey: UMOFHQSJMUINFR-ZIPNEROJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R)-4-(acetyloxy)-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl acetate
• IUPAC Traditional name: (2S,3S,4R,5R)-4-(acetyloxy)-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl acetate
• Synonyms: 2,3,4,3',4'-Penta-O-acetylsucrose

Database IDs

• CAS Number: 34382-02-2
• PubChem SID: 164232197
• PubChem CID: 71751497

CALCULATED PROPERTIES

• Acid pKa: 13.430059
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -2.3232079
• LogD (pH = 7.4): -2.3232083
• Log P: -2.3232079
• Molar Refractivity: 114.5316 cm^3
• Polarizability: 48.229603 Å^3
• Polar Surface Area: 219.88 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid