(1R,2R,4R,4aR,5R,5'R,8aS)-4-(acetyloxy)-5'-ethenyl-2,5,5',8a-tetramethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-5-carboxylic acid

• ChemBase编号: 304529
• 分子式: C22H34O5
• 平均质量: 378.50236
• 单一同位素质量: 378.24062419
• SMILES: C1C[C@]([C@H]2[C@](C1)([C@@]1([C@@H](C[C@H]2OC(=O)C)C)O[C@](CC1)(C=C)C)C)(C(=O)O)C
• Canonical SMILES: C=C[C@@]1(C)CC[C@@]2(O1)[C@H](C)C[C@H]([C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)OC(=O)C
• InChI: InChI=1S/C22H34O5/c1-7-19(4)11-12-22(27-19)14(2)13-16(26-15(3)23)17-20(5,18(24)25)9-8-10-21(17,22)6/h7,14,16-17H,1,8-13H2,2-6H3,(H,24,25)/t14-,16-,17+,19+,20-,21+,22-/m1/s1
• InChIKey: WOFFDBBZAFSVHJ-PIKRMKHESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R,4aR,5R,5'R,8aS)-4-(acetyloxy)-5'-ethenyl-2,5,5',8a-tetramethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-5-carboxylic acid
• IUPAC传统名: (1R,2R,4R,4aR,5R,5'R,8aS)-4-(acetyloxy)-5'-ethenyl-2,5,5',8a-tetramethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxolane]-5-carboxylic acid
• 别名: BBP00749

理论计算性质

• Acid pKa: 4.558855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0693653
• LogD (pH = 7.4): 1.2956796
• Log P: 4.056476
• 摩尔折射率: 101.703 cm^3
• 极化性: 40.80561 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder