(1S,3aR,4R,7S,7aR)-1-(1-hydroxy-2-methylprop-2-en-1-yl)-3a,7-dimethyl-octahydro-1H-indene-4,7-diol

• ChemBase编号: 304728
• 分子式: C15H26O3
• 平均质量: 254.36514
• 单一同位素质量: 254.18819469
• SMILES: C1C[C@]([C@H]2[C@]([C@@H]1O)(CC[C@@H]2C(C(=C)C)O)C)(C)O
• Canonical SMILES: OC([C@H]1CC[C@@]2([C@@H]1[C@@](C)(O)CC[C@H]2O)C)C(=C)C
• InChI: InChI=1S/C15H26O3/c1-9(2)12(17)10-5-7-14(3)11(16)6-8-15(4,18)13(10)14/h10-13,16-18H,1,5-8H2,2-4H3/t10-,11-,12?,13-,14+,15+/m1/s1
• InChIKey: YWRNLOWKZYNZOO-AIXJXYAISA-N

名称和登记号

名称

• IUPAC标准名: (1S,3aR,4R,7S,7aR)-1-(1-hydroxy-2-methylprop-2-en-1-yl)-3a,7-dimethyl-octahydro-1H-indene-4,7-diol
• IUPAC传统名: (1S,3aR,4R,7S,7aR)-1-(1-hydroxy-2-methylprop-2-en-1-yl)-3a,7-dimethyl-hexahydro-1H-indene-4,7-diol
• 别名: BBP00986

理论计算性质

• Acid pKa: 14.091259
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2260132
• LogD (pH = 7.4): 1.2260132
• Log P: 1.2260133
• 摩尔折射率: 71.2385 cm^3
• 极化性: 28.515842 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil