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

• ChemBase ID: 177957
• Molecular Formular: C14H24O12
• Molecular Mass: 384.33316
• Monoisotopic Mass: 384.12677621
• SMILES: [C@H]1([C@@H]([C@](O[C@@H]1CO)(CO)OC1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@]([C@H]([C@H]1O)O)(CO)OC1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H24O12/c1-5(17)23-3-7-8(18)10(20)11(21)13(24-7)26-14(4-16)12(22)9(19)6(2-15)25-14/h6-13,15-16,18-22H,2-4H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13?,14+/m1/s1
• InChIKey: PAOSLUFSNSSXRZ-YOEPUIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• Synonyms: β-D-Fructofuranosyl α-D-Galactopyranoside 6-Acetate; Sucrose 6'-Acetate, Technical grade 80%

Database IDs

• CAS Number: 936001-72-8
• PubChem SID: 164233867
• PubChem CID: 71752270

CALCULATED PROPERTIES

• Acid pKa: 11.841966
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -4.08771
• LogD (pH = 7.4): -4.087725
• Log P: -4.0877094
• Molar Refractivity: 77.9256 cm^3
• Polarizability: 32.819447 Å^3
• Polar Surface Area: 195.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 69-71°C

Safety Information

• Storage Condition: Refrigerator