(2S,3S,4R,4aS,8R,8aR)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-methylidene-decahydronaphthalen-2-yl 2-methylprop-2-enoate

• ChemBase编号: 305979
• 分子式: C20H28O6
• 平均质量: 364.43272
• 单一同位素质量: 364.18858862
• SMILES: C1CC(=C)[C@H]2[C@]([C@@H]1O)(C[C@@H]([C@H]([C@@H]2O)C(=C)C(=O)OC)OC(=O)C(=C)C)C
• Canonical SMILES: COC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)C)C[C@@]2([C@@H]([C@H]1O)C(=C)CC[C@H]2O)C
• InChI: InChI=1S/C20H28O6/c1-10(2)18(23)26-13-9-20(5)14(21)8-7-11(3)16(20)17(22)15(13)12(4)19(24)25-6/h13-17,21-22H,1,3-4,7-9H2,2,5-6H3/t13-,14+,15+,16+,17-,20-/m0/s1
• InChIKey: RDZHKRZSZDOPMC-XAZHRRCGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,4aS,8R,8aR)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-methylidene-decahydronaphthalen-2-yl 2-methylprop-2-enoate
• IUPAC传统名: (2S,3S,4R,4aS,8R,8aR)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-methylidene-octahydronaphthalen-2-yl 2-methylprop-2-enoate
• 别名: BBP02654

理论计算性质

• Acid pKa: 14.237361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1676815
• LogD (pH = 7.4): 2.1676812
• Log P: 2.1676815
• 摩尔折射率: 95.6242 cm^3
• 极化性: 38.185337 Å^3
• 极化表面积: 93.06 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