(2S,3S,4S,5R)-2-{[(2R,4aR,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-2,5-bis(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 177960
• Molecular Formular: C15H26O12
• Molecular Mass: 398.35974
• Monoisotopic Mass: 398.14242627
• SMILES: [C@H]1([C@@H]([C@](O[C@@H]1CO)(CO)OC1[C@H]([C@@H](O)[C@@H]2O[C@](OC[C@H]2O1)(C)OC)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@]([C@H]([C@H]1O)O)(CO)OC1O[C@@H]2CO[C@@](O[C@H]2[C@@H]([C@@H]1O)O)(C)OC
• InChI: InChI=1S/C15H26O12/c1-14(22-2)23-4-7-11(26-14)9(19)10(20)13(24-7)27-15(5-17)12(21)8(18)6(3-16)25-15/h6-13,16-21H,3-5H2,1-2H3/t6-,7-,8-,9-,10-,11-,12+,13?,14-,15+/m1/s1
• InChIKey: GPHQAYOJGDRUCF-IMHPQFSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R)-2-{[(2R,4aR,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2S,3S,4S,5R)-2-{[(2R,4aR,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• Synonyms: β-D-Fructofuranosyl 4,6-O-(1-Methoxyethylidene)-α-D-glucopyranoside; Sucrose 4,6-Methyl Orthoester

Database IDs

• CAS Number: 116015-72-6
• PubChem SID: 164233870
• PubChem CID: 71752275

CALCULATED PROPERTIES

• Acid pKa: 11.867487
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -2.4975882
• LogD (pH = 7.4): -2.4976027
• Log P: -2.497588
• Molar Refractivity: 82.4399 cm^3
• Polarizability: 34.585632 Å^3
• Polar Surface Area: 176.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid