(4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-one

• ChemBase ID: 305521
• Molecular Formular: C14H24O8
• Molecular Mass: 320.33556
• Monoisotopic Mass: 320.14711773
• SMILES: [C@H]1([C@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@H](CC(=O)O[C@@H]1C)OC)O)OC)O)C
• Canonical SMILES: CO[C@H]1CC(=O)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C
• InChI: InChI=1S/C14H24O8/c1-6-10(16)13(19-4)11(17)14(21-6)22-12-7(2)20-9(15)5-8(12)18-3/h6-8,10-14,16-17H,5H2,1-4H3/t6-,7-,8+,10-,11-,12-,13-,14+/m1/s1
• InChIKey: KDFQTPWOAMJVSY-LYCNJRBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-one
• IUPAC Traditional name: (4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-one
• Synonyms: 6-Deoxy-3-O-methyl-β-allopyranosyl-(1→4)-β-cymaronic acid δ-lactone

Database IDs

• CAS Number: 19131-13-6

CALCULATED PROPERTIES

• Acid pKa: 12.29617
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.4208775
• LogD (pH = 7.4): -0.42088294
• Log P: -0.42087743
• Molar Refractivity: 72.2689 cm^3
• Polarizability: 30.059216 Å^3
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder