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

• ChemBase ID: 174382
• Molecular Formular: C14H20O10
• Molecular Mass: 348.3026
• Monoisotopic Mass: 348.10564684
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)OC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[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/C14H20O10/c1-6(15)21-9-10(22-7(2)16)12(23-8(3)17)14(20-5)24-11(9)13(18)19-4/h9-12,14H,1-5H3/t9-,10-,11-,12+,14+/m0/s1
• InChIKey: WQZLHCDEZYULJJ-ZXPJVPCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-methoxyoxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-methoxyoxane-2-carboxylate
• Synonyms: Methyl Triacetate-β-D-glucopyranosiduronic Acid Methyl Ester; Methyl 2,3,4-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester

Database IDs

• CAS Number: 34213-34-8
• PubChem SID: 164230292
• PubChem CID: 11057163

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4998679
• LogD (pH = 7.4): -0.4998679
• Log P: -0.4998679
• Molar Refractivity: 72.7656 cm^3
• Polarizability: 30.629375 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene; Dichloromethane; Ethyl Acetate
• Apperance: White Solid