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

• ChemBase ID: 296771
• Molecular Formular: C15H20O11
• Molecular Mass: 376.3127
• Monoisotopic Mass: 376.10056146
• SMILES: CC(=O)O[C@@H]1C(O[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)C1O[C@@H](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-ZPMZWQKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S,4R,5R,6S)-3,4,5,6-tetrakis(acetyloxy)oxane-2-carboxylate
• IUPAC Traditional name: methyl (3S,4R,5R,6S)-3,4,5,6-tetrakis(acetyloxy)oxane-2-carboxylate
• Synonyms: MTAG; Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucuronate; 1,2,3,4-四-O-乙酰基-beta-D-葡萄糖醛酸甲酯

Database IDs

• CAS Number: 7355-18-2
• MDL Number: MFCD00069834
• PubChem SID: 180682302
• PubChem CID: 73995128

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

• Melting Point: 177-181°C
• Optical Rotation: +8.5 (c=1 in chloroform)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%