methyl (2S,3S,4S,5R)-3,4,5,6-tetrakis(acetyloxy)oxane-2-carboxylate

• ChemBase ID: 178217
• Molecular Formular: C15H20O11
• Molecular Mass: 376.3127
• Monoisotopic Mass: 376.10056146
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H]1OC(OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H20O11/c1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(25-9(4)19)26-12(10)14(20)21-5/h10-13,15H,1-5H3/t10-,11-,12-,13+,15?/m0/s1
• InChIKey: DPOQCELSZBSZGX-BVIXPPBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R)-3,4,5,6-tetrakis(acetyloxy)oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R)-3,4,5,6-tetrakis(acetyloxy)oxane-2-carboxylate
• Synonyms: Methyl 1,2,3,4-Tetra-O-Acetyl-α,β-D-glucopyranosiduronate; D-Glucopyranuronic Acid Methyl Ester Tetraacetate; 1,2,3,4-Tetra-O-acetyl-α,β-D-glucuronic Acid, Methyl Ester (mixture of anomers)

Database IDs

• CAS Number: 3082-96-0
• PubChem SID: 164234127
• PubChem CID: 11047049

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.701869
• LogD (pH = 7.4): -0.701869
• Log P: -0.701869
• Molar Refractivity: 77.1659 cm^3
• Polarizability: 32.614796 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 103-105°C

Safety Information

• Storage Condition: -20°C Freezer