(1S,4S,6R,7R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase编号: 305249
• 分子式: C19H22O8
• 平均质量: 378.37318
• 单一同位素质量: 378.13146766
• SMILES: [C@H]12[C@@H]3[C@H](O[C@@H](C1)O)OC[C@@]3(C[C@H]2OC(=O)/C=C/c1cc(c(cc1)O)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)O[C@@H]2C[C@@]3([C@@H]4[C@H]2C[C@@H](O)O[C@@H]4OC3)O)ccc1O
• InChI: InChI=1S/C19H22O8/c1-24-13-6-10(2-4-12(13)20)3-5-15(21)26-14-8-19(23)9-25-18-17(19)11(14)7-16(22)27-18/h2-6,11,14,16-18,20,22-23H,7-9H2,1H3/b5-3+/t11-,14+,16-,17+,18-,19+/m0/s1
• InChIKey: NWFICXOOGQOXLY-IDNXEWJKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,6R,7R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.0^4,^1^1]undecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC传统名: (1S,4S,6R,7R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.0^4,^1^1]undecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• 别名: 6-O-trans-Feruloyl-3-hydroxy-7-deoxyrehmaglutin A; BBP01693

理论计算性质

• Acid pKa: 9.866382
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.99705786
• LogD (pH = 7.4): 0.9956048
• Log P: 0.9970764
• 摩尔折射率: 92.7401 cm^3
• 极化性: 36.71742 Å^3
• 极化表面积: 114.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil