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

• ChemBase编号: 182983
• 分子式: C19H27NO6
• 平均质量: 365.42078
• 单一同位素质量: 365.18383759
• SMILES: C1(C(C2C(OC1OCCc1ccccc1)COC(O2)(C)C)O)NC(=O)C
• Canonical SMILES: CC(=O)NC1C(OCCc2ccccc2)OC2C(C1O)OC(OC2)(C)C
• InChI: InChI=1S/C19H27NO6/c1-12(21)20-15-16(22)17-14(11-24-19(2,3)26-17)25-18(15)23-10-9-13-7-5-4-6-8-13/h4-8,14-18,22H,9-11H2,1-3H3,(H,20,21)
• InChIKey: XTDWBJYOEJCBLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238893
• PubChem CID: 3802959

理论计算性质

• Acid pKa: 12.58597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1381108
• LogD (pH = 7.4): 1.1381085
• Log P: 1.138111
• 摩尔折射率: 93.3505 cm^3
• 极化性: 37.391495 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds