(2S,3S,4R,5R,6R)-4-(acetyloxy)-5-(benzyloxy)-6-hydroxy-2-methyloxan-3-yl acetate

• ChemBase ID: 161495
• Molecular Formular: C17H22O7
• Molecular Mass: 338.35238
• Monoisotopic Mass: 338.13655304
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)O)OCc1ccccc1)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)O[C@H]([C@@H]1OC(=O)C)C
• InChI: InChI=1S/C17H22O7/c1-10-14(23-11(2)18)15(24-12(3)19)16(17(20)22-10)21-9-13-7-5-4-6-8-13/h4-8,10,14-17,20H,9H2,1-3H3/t10-,14-,15+,16+,17+/m0/s1
• InChIKey: HBVDJQLPAKHZER-MJQUHVBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R,6R)-4-(acetyloxy)-5-(benzyloxy)-6-hydroxy-2-methyloxan-3-yl acetate
• IUPAC Traditional name: (2S,3S,4R,5R,6R)-4-(acetyloxy)-5-(benzyloxy)-6-hydroxy-2-methyloxan-3-yl acetate
• Synonyms: 2-O-Benzyl-3,4-di-O-acetyl-α-L-rhamnopyranoside

Database IDs

• PubChem SID: 162255630
• PubChem CID: 46780720

CALCULATED PROPERTIES

• Acid pKa: 11.344601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3642206
• LogD (pH = 7.4): 1.3641719
• Log P: 1.3642212
• Molar Refractivity: 82.0465 cm^3
• Polarizability: 33.48236 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Thick Oil

Safety Information

• Storage Condition: Refrigerator