2,5-dimethyl (2R,3S,4S,5S)-3,4-dihydroxy-2-{[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}oxolane-2,5-dicarboxylate

• ChemBase ID: 177964
• Molecular Formular: C15H22O14
• Molecular Mass: 426.32678
• Monoisotopic Mass: 426.10095538
• SMILES: [C@H]1([C@@H]([C@@](O[C@@H]1C(=O)OC)(OC1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)O)O)O)C(=O)OC)O)O
• Canonical SMILES: COC(=O)[C@H]1O[C@]([C@H]([C@H]1O)O)(OC1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1O)O)O)C(=O)OC
• InChI: InChI=1S/C15H22O14/c1-24-11(21)8-5(17)4(16)6(18)13(27-8)29-15(14(23)26-3)10(20)7(19)9(28-15)12(22)25-2/h4-10,13,16-20H,1-3H3/t4-,5-,6+,7+,8-,9-,10-,13?,15+/m0/s1
• InChIKey: IJNUCPKHMXLNIK-ISVXLRAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl (2R,3S,4S,5S)-3,4-dihydroxy-2-{[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}oxolane-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dimethyl (2R,3S,4S,5S)-3,4-dihydroxy-2-{[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}oxolane-2,5-dicarboxylate
• Synonyms: β-D-Arabino-2-hexulofuranosidaric Acid 6-Methyl-α-D-glucopyranuronosyl Dimethyl Ester; Sucrose 1,6,6'-Tricarboxylate Trimethyl Ester

Database IDs

• CAS Number: 289711-92-8
• PubChem SID: 164233874
• PubChem CID: 71752280

CALCULATED PROPERTIES

• Acid pKa: 11.704449
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -2.9781404
• LogD (pH = 7.4): -2.9781616
• Log P: -2.9781399
• Molar Refractivity: 82.7587 cm^3
• Polarizability: 35.136288 Å^3
• Polar Surface Area: 207.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: White Foamy Solid