methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-ethoxyoxane-2-carboxylate

• ChemBase ID: 168777
• Molecular Formular: C15H22O10
• Molecular Mass: 362.32918
• Monoisotopic Mass: 362.1212969
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)OCC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCO[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H22O10/c1-6-21-15-13(24-9(4)18)11(23-8(3)17)10(22-7(2)16)12(25-15)14(19)20-5/h10-13,15H,6H2,1-5H3/t10-,11-,12-,13+,15+/m0/s1
• InChIKey: CWYBDXQVVNLNJG-XOBFJNJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-ethoxyoxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-ethoxyoxane-2-carboxylate
• Synonyms: (2-Ethyl 2,3,4-Tri-O-acetyl-β-D-glucopyranoside) Uronate; β-D-Glucopyranosiduronic Acid Ethyl Methyl Ester Triacetate; Ethyl 2,3,4-Tri-O-acetyl-β-D-glucuronide, Methyl Ester

Database IDs

• CAS Number: 77392-66-6
• PubChem SID: 162262909
• PubChem CID: 45035766

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.14305994
• LogD (pH = 7.4): -0.14305994
• Log P: -0.14305994
• Molar Refractivity: 77.5142 cm^3
• Polarizability: 32.43612 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 147-149°C