[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R)-4-(acetyloxy)-2-[(acetyloxy)methyl]-3,4-dihydro-2H-pyran-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 172159
• 分子式: C24H32O15
• 平均质量: 560.50188
• 单一同位素质量: 560.17412032
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H](C=CO[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC=C[C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H32O15/c1-11(25)32-9-18-20(17(7-8-31-18)34-13(3)27)39-24-23(37-16(6)30)22(36-15(5)29)21(35-14(4)28)19(38-24)10-33-12(2)26/h7-8,17-24H,9-10H2,1-6H3/t17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
• InChIKey: RCDAESHZJBZWAW-AXHDHDPASA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R)-4-(acetyloxy)-2-[(acetyloxy)methyl]-3,4-dihydro-2H-pyran-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R)-4-(acetyloxy)-2-[(acetyloxy)methyl]-3,4-dihydro-2H-pyran-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 1,5-Anhydro-2-deoxy-4-O-(2,3,4,6-tetra-O-acetyl-.beta.-D-galactopyranosyl)-D-arabino-hex-1-enitol Diacetate; Lactal Peracetate; Hexaacetyl-D-lactal; 3,6,2',3',4',6'-Hexa-O-acetyl-D-lactal; Lactal Hexaacetate

登记号

• CAS号: 51450-24-9
• PubChem SID: 164228069
• PubChem CID: 2734746

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -0.7614233
• LogD (pH = 7.4): -0.7614233
• Log P: -0.7614233
• 摩尔折射率: 121.1014 cm^3
• 极化性: 50.419064 Å^3
• 极化表面积: 185.49 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Crystalline Solid
• 熔点: 109-111°C

安全信息

• 保存条件: -20°C Freezer