(5E)-8-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-6-methyloct-5-en-2-yl N-phenylcarbamate

• ChemBase编号: 182304
• 分子式: C30H45NO2
• 平均质量: 451.6838
• 单一同位素质量: 451.34502969
• SMILES: C12(C(C(CCC2)(C)C)CCC(=C)C1CC/C(=C/CCC(OC(=O)Nc1ccccc1)C)/C)C
• Canonical SMILES: CC(OC(=O)Nc1ccccc1)CC/C=C(/CCC1C(=C)CCC2C1(C)CCCC2(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/h7-9,12,14-15,24,26-27H,2,10-11,13,16-21H2,1,3-6H3,(H,31,32)/b22-12+
• InChIKey: IDKGHWGKWDZODC-WSDLNYQXSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-8-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-6-methyloct-5-en-2-yl N-phenylcarbamate
• IUPAC传统名: (5E)-8-(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)-6-methyloct-5-en-2-yl N-phenylcarbamate

登记号

• PubChem SID: 164238214
• PubChem CID: 5791308

理论计算性质

• Acid pKa: 13.034727
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 8.65794
• LogD (pH = 7.4): 8.657939
• Log P: 8.65794
• 摩尔折射率: 140.1119 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
• 分类: Derivatives & analogs of Natural Compounds