7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-3-yl]-7-methyloctanenitrile

• ChemBase编号: 128684
• 分子式: C25H35NO2
• 平均质量: 381.5509
• 单一同位素质量: 381.26677937
• SMILES: N#CCCCCCC(c1cc2OC([C@@H]3CC=C(C[C@H]3c2c(O)c1)C)(C)C)(C)C
• Canonical SMILES: N#CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C)(C)C
• InChI: InChI=1S/C25H35NO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-12,14H2,1-5H3/t19-,20-/m1/s1
• InChIKey: RVTLXKSJDYALPU-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-3-yl]-7-methyloctanenitrile
• IUPAC传统名: 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6aH,7H,10H,10aH-benzo[c]isochromen-3-yl]-7-methyloctanenitrile
• 别名: O-774

登记号

• PubChem SID: 162222990
• PubChem CID: 10833730
• Chemspider ID: 9009030
• 维基百科标题: O-774

理论计算性质

• Acid pKa: 9.984322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.1580534
• LogD (pH = 7.4): 6.1569448
• Log P: 6.1580677
• 摩尔折射率: 115.6039 cm^3
• 极化性: 44.59789 Å^3
• 极化表面积: 53.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false