(5E)-8-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-6-methyloct-5-en-2-yl N-phenylcarbamate

• ChemBase编号: 184928
• 分子式: C30H45NO2
• 平均质量: 451.6838
• 单一同位素质量: 451.34502969
• SMILES: [C@@]12(C(CC=C(C1CC/C(=C/CCC(OC(=O)Nc1ccccc1)C)/C)C)C(CCC2)(C)C)C
• Canonical SMILES: CC(OC(=O)Nc1ccccc1)CC/C=C(/CCC1C(=CCC2[C@]1(C)CCCC2(C)C)C)\C
• InChI: InChI=1S/C30H45NO2/c1-22(12-10-13-24(3)33-28(32)31-25-14-8-7-9-15-25)16-18-26-23(2)17-19-27-29(4,5)20-11-21-30(26,27)6/h7-9,12,14-15,17,24,26-27H,10-11,13,16,18-21H2,1-6H3,(H,31,32)/b22-12+/t24?,26?,27?,30-/m1/s1
• InChIKey: YELQRGZMVJTXOF-PGJNWZJBSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-8-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-6-methyloct-5-en-2-yl N-phenylcarbamate
• IUPAC传统名: (5E)-8-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-yl N-phenylcarbamate

登记号

• PubChem SID: 164240838
• PubChem CID: 16396128

理论计算性质

• Acid pKa: 13.034727
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 8.600006
• LogD (pH = 7.4): 8.600005
• Log P: 8.600006
• 摩尔折射率: 141.1844 cm^3
• 极化性: 54.522762 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds