methyl (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate

• ChemBase编号: 305125
• 分子式: C21H30O4
• 平均质量: 346.4605
• 单一同位素质量: 346.21440944
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c([C@@H](C2)O)cc(cc1)C(C)(C)O)C)(C)C(=O)OC
• Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C21H30O4/c1-19(2,24)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)25-5/h7-8,11,16-17,22,24H,6,9-10,12H2,1-5H3/t16-,17-,20-,21-/m1/s1
• InChIKey: MRTXWRPVFGYIEY-DEPWHIHDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
• IUPAC传统名: methyl (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• 别名: Methyl 7,15-dihydroxydehydroabietate

登记号

• CAS号: 155205-65-5

理论计算性质

• Acid pKa: 14.1698265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3486404
• LogD (pH = 7.4): 3.3486404
• Log P: 3.3486404
• 摩尔折射率: 97.4107 cm^3
• 极化性: 38.481297 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder