(1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

• ChemBase编号: 304798
• 分子式: C20H28O5
• 平均质量: 348.43332
• 单一同位素质量: 348.193674
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CCC1=CC(=O)OC1O)C)(C(=O)O)C
• Canonical SMILES: O=C1C=C(C(O1)O)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
• InChI: InChI=1S/C20H28O5/c1-12-5-8-15-19(2,9-4-10-20(15,3)18(23)24)14(12)7-6-13-11-16(21)25-17(13)22/h11,14-15,17,22H,1,4-10H2,2-3H3,(H,23,24)/t14-,15+,17?,19+,20-/m0/s1
• InChIKey: GZTUAPFQPZVTGA-LTWMUGOISA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid
• IUPAC传统名: (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid
• 别名: 16-Hydroxy-8(17),13- labdadien-15,16-olid-19-oic acid

登记号

• CAS号: 691009-85-5

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.533764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.908073
• LogD (pH = 7.4): 0.7803473
• Log P: 3.924087
• 摩尔折射率: 92.9508 cm^3
• 极化性: 36.816887 Å^3
• 极化表面积: 83.83 Å^2

分子性质

理化性质

• 外观: Powder