(2R,3S,4S,5R,6S)-4-(benzyloxy)-5,6-dimethoxy-2-methyloxan-3-ol

• ChemBase ID: 173520
• Molecular Formular: C15H22O5
• Molecular Mass: 282.33218
• Monoisotopic Mass: 282.1467238
• SMILES: O1[C@@H]([C@H]([C@H]([C@H]([C@@H]1C)O)OCc1ccccc1)OC)OC
• Canonical SMILES: CO[C@@H]1[C@@H](OC)O[C@H]([C@@H]([C@@H]1OCc1ccccc1)O)C
• InChI: InChI=1S/C15H22O5/c1-10-12(16)13(14(17-2)15(18-3)20-10)19-9-11-7-5-4-6-8-11/h4-8,10,12-16H,9H2,1-3H3/t10-,12+,13+,14-,15+/m1/s1
• InChIKey: DNQLPGZLKBRKSP-NZNQWUEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-4-(benzyloxy)-5,6-dimethoxy-2-methyloxan-3-ol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-4-(benzyloxy)-5,6-dimethoxy-2-methyloxan-3-ol
• Synonyms: Methyl 6-Deoxy-2-O-methyl-3-O-(phenylmethyl)-α-D-galactopyranoside; Methyl 6-Deoxy-2-O-methyl-3-O-benzyl-α-D-galactopyranoside

Database IDs

• CAS Number: 110594-91-7
• PubChem SID: 164229430
• PubChem CID: 13855197

CALCULATED PROPERTIES

• Acid pKa: 13.129465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7682234
• LogD (pH = 7.4): 1.7682226
• Log P: 1.7682234
• Molar Refractivity: 73.2459 cm^3
• Polarizability: 29.582838 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil