[(2R,3R,4R,5S,6R)-3,4,5-tris(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate

• ChemBase编号: 85298
• 分子式: C31H54O10
• 平均质量: 586.75446
• 单一同位素质量: 586.37169793
• SMILES: O1[C@@H]([C@H]([C@H]([C@@H]([C@@H]1OC)OC(=O)CCCCC)OC(=O)CCCCC)OC(=O)CCCCC)COC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H]([C@@H]([C@@H]1OC(=O)CCCCC)OC(=O)CCCCC)OC(=O)CCCCC
• InChI: InChI=1S/C31H54O10/c1-6-10-14-18-24(32)37-22-23-28(39-25(33)19-15-11-7-2)29(40-26(34)20-16-12-8-3)30(31(36-5)38-23)41-27(35)21-17-13-9-4/h23,28-31H,6-22H2,1-5H3/t23-,28-,29-,30+,31-/m1/s1
• InChIKey: AQBYLXRIYWTXQY-MOGMISEOSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R,5S,6R)-3,4,5-tris(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
• IUPAC传统名: [(2R,3R,4R,5S,6R)-3,4,5-tris(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
• 别名: 3,5-bis(hexanoyloxy)-2-[(hexanoyloxy)methyl]-6-methoxytetrahydro-2H-pyran-4-yl hexanoate

登记号

• MDL号: MFCD01570940
• PubChem SID: 162072414
• PubChem CID: 71299511

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 7.6120563
• LogD (pH = 7.4): 7.6120563
• Log P: 7.6120563
• 摩尔折射率: 151.0002 cm^3
• 极化性: 61.61805 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false