5-[(11R)-11-(2-hydroxypropan-2-yl)-4,12-dioxatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol

• ChemBase编号: 306126
• 分子式: C19H18O5
• 平均质量: 326.34322
• 单一同位素质量: 326.11542368
• SMILES: c12c(cc3c(c1)cc(o3)c1cc(cc(c1)O)O)O[C@H](C2)C(C)(C)O
• Canonical SMILES: Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)O[C@H](C1)C(O)(C)C
• InChI: InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/s1
• InChIKey: HMTMYIWMPJSCAZ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(11R)-11-(2-hydroxypropan-2-yl)-4,12-dioxatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol
• IUPAC传统名: 5-[(11R)-11-(2-hydroxypropan-2-yl)-4,12-dioxatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol
• 别名: Moracin O

登记号

• CAS号: 123702-97-6

理论计算性质

• Acid pKa: 8.816928
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0412912
• LogD (pH = 7.4): 3.0252678
• Log P: 3.0414991
• 摩尔折射率: 88.6669 cm^3
• 极化性: 36.561226 Å^3
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder