(4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

• ChemBase编号: 306043
• 分子式: C20H28O5
• 平均质量: 348.43332
• 单一同位素质量: 348.193674
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@@H](C[C@@H]2O)C)(CCC1=CCOC1=O)C)C)C(=O)O
• Canonical SMILES: OC(=O)C1=CCC[C@H]2[C@@]1(C)[C@@H](O)C[C@H]([C@]2(C)CCC1=CCOC1=O)C
• InChI: InChI=1S/C20H28O5/c1-12-11-16(21)20(3)14(17(22)23)5-4-6-15(20)19(12,2)9-7-13-8-10-25-18(13)24/h5,8,12,15-16,21H,4,6-7,9-11H2,1-3H3,(H,22,23)/t12-,15-,16+,19+,20+/m1/s1
• InChIKey: VIZZFMPBFLWOFS-JJOBAADDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
• IUPAC传统名: (4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• 别名: 6α-Hydroxycleroda-3,13-dien- 16,15-olid-18-oic acid

登记号

• CAS号: 771493-42-6

理论计算性质

• Acid pKa: 4.504829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1160176
• LogD (pH = 7.4): 0.346683
• Log P: 3.1517553
• 摩尔折射率: 94.584 cm^3
• 极化性: 36.816887 Å^3
• 极化表面积: 83.83 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