(1S,5S,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione

• ChemBase编号: 306390
• 分子式: C21H24O5
• 平均质量: 356.41226
• 单一同位素质量: 356.16237387
• SMILES: [C@H]1([C@H]([C@]2(C=C(C(=O)[C@H]1C2=O)OC)CC=C)C)c1ccc(c(c1)OC)OC
• Canonical SMILES: C=CC[C@@]12C=C(OC)C(=O)[C@@H](C2=O)[C@@H]([C@H]1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H24O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18H,1,9H2,2-5H3/t12-,17+,18-,21-/m1/s1
• InChIKey: IYEJIWMVJJRSMG-RQJAOHDJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione
• IUPAC传统名: (1S,5S,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione
• 别名: Kadsurenin D

登记号

• CAS号: 140669-89-2

理论计算性质

• Acid pKa: 14.450501
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.568814
• LogD (pH = 7.4): 3.568814
• Log P: 3.568814
• 摩尔折射率: 99.965 cm^3
• 极化性: 38.20628 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder