N-[6-(hexadecyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 208895
• 分子式: C31H51NO6
• 平均质量: 533.73974
• 单一同位素质量: 533.37163836
• SMILES: C1(C(C2OC(OCC2OC1OCCCCCCCCCCCCCCCC)c1ccccc1)O)NC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCOC1OC2COC(OC2C(C1NC(=O)C)O)c1ccccc1
• InChI: InChI=1S/C31H51NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-35-31-27(32-24(2)33)28(34)29-26(37-31)23-36-30(38-29)25-20-17-16-18-21-25/h16-18,20-21,26-31,34H,3-15,19,22-23H2,1-2H3,(H,32,33)
• InChIKey: ATHIDLCLMFKQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-(hexadecyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[6-(hexadecyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

登记号

• PubChem SID: 164264805
• PubChem CID: 4834866

理论计算性质

• Acid pKa: 12.527158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 7.246354
• LogD (pH = 7.4): 7.2463512
• Log P: 7.246354
• 摩尔折射率: 147.7451 cm^3
• 极化性: 59.50096 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds