6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl (2E)-3-phenylprop-2-enoate

• ChemBase编号: 183183
• 分子式: C31H31NO7
• 平均质量: 529.58034
• 单一同位素质量: 529.21005234
• SMILES: C1(C(C(OC2C1OC(OC2)c1ccccc1)OCc1ccccc1)NC(=O)C)OC(=O)/C=C/c1ccccc1
• Canonical SMILES: CC(=O)NC1C(OCc2ccccc2)OC2C(C1OC(=O)/C=C/c1ccccc1)OC(OC2)c1ccccc1
• InChI: InChI=1S/C31H31NO7/c1-21(33)32-27-29(38-26(34)18-17-22-11-5-2-6-12-22)28-25(20-36-30(39-28)24-15-9-4-10-16-24)37-31(27)35-19-23-13-7-3-8-14-23/h2-18,25,27-31H,19-20H2,1H3,(H,32,33)/b18-17+
• InChIKey: VEZGFKFCQCNKSR-ISLYRVAYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl (2E)-3-phenylprop-2-enoate
• IUPAC传统名: 6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl (2E)-3-phenylprop-2-enoate

登记号

• PubChem SID: 164239093
• PubChem CID: 5848221

理论计算性质

• Acid pKa: 12.495349
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.345995
• LogD (pH = 7.4): 5.345992
• Log P: 5.345995
• 摩尔折射率: 142.8398 cm^3
• 极化性: 56.56755 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 9
• 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