(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one

• ChemBase编号: 304085
• 分子式: C15H20O3
• 平均质量: 248.3175
• 单一同位素质量: 248.1412445
• SMILES: C1CC(=C)[C@H]2[C@]([C@@H]1O)(CC[C@@H]1[C@@H]2OC(=O)C1=C)C
• Canonical SMILES: C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O
• InChI: InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1
• InChIKey: FKBUODICGDOIGB-PFFFPCNUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one
• IUPAC传统名: (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-octahydronaphtho[1,2-b]furan-2-one
• 别名: Reynosin

登记号

• CAS号: 28254-53-7

理论计算性质

• Acid pKa: 14.677968
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.205118
• LogD (pH = 7.4): 2.205118
• Log P: 2.205118
• 摩尔折射率: 67.6359 cm^3
• 极化性: 27.073835 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder