3,5,5-trimethyl-8-methylidene-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl 4-nitrobenzoate

• ChemBase编号: 186378
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C12=C(CCC1C(=C)CC(C(C2)(C)C)OC(=O)c1ccc([N+](=O)[O-])cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])OC1CC(=C)C2C(=C(CC2)C)CC1(C)C
• InChI: InChI=1S/C21H25NO4/c1-13-5-10-17-14(2)11-19(21(3,4)12-18(13)17)26-20(23)15-6-8-16(9-7-15)22(24)25/h6-9,17,19H,2,5,10-12H2,1,3-4H3
• InChIKey: FIVVYCVIXJNZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,5-trimethyl-8-methylidene-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl 4-nitrobenzoate
• IUPAC传统名: 1,7,7-trimethyl-4-methylidene-2,3,3a,5,6,8-hexahydroazulen-6-yl 4-nitrobenzoate

登记号

• PubChem SID: 164242288
• PubChem CID: 3125188

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2355556
• LogD (pH = 7.4): 5.2355556
• Log P: 5.2355556
• 摩尔折射率: 101.247 cm^3
• 极化性: 38.604576 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds