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

• ChemBase ID: 176288
• Molecular Formular: C22H32O16
• Molecular Mass: 552.47988
• Monoisotopic Mass: 552.16903494
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)O[C@]1([C@H]([C@H]([C@H](O1)CO)OC(=O)C)OC(=O)C)CO)OC(=O)C)OC(=O)C)O
• Canonical SMILES: OC[C@H]1O[C@@]([C@H]([C@H]1OC(=O)C)OC(=O)C)(CO)O[C@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C22H32O16/c1-9(25)31-7-15-16(30)18(33-11(3)27)19(34-12(4)28)21(36-15)38-22(8-24)20(35-13(5)29)17(32-10(2)26)14(6-23)37-22/h14-21,23-24,30H,6-8H2,1-5H3/t14-,15-,16-,17-,18+,19-,20+,21-,22+/m1/s1
• InChIKey: AHLIHMGXFJRKSY-ZQNATQRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35867-25-5
• PubChem SID: 164232198
• PubChem CID: 13828130

CALCULATED PROPERTIES

• Acid pKa: 12.886397
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -2.3232079
• LogD (pH = 7.4): -2.3232093
• 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: White Solid