(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl propanoate

• ChemBase编号: 182921
• 分子式: C17H26O2
• 平均质量: 262.38714
• 单一同位素质量: 262.19328007
• SMILES: C12=C(CC[C@H]1C(=C)C[C@H](C(C2)(C)C)OC(=O)CC)C
• Canonical SMILES: CCC(=O)O[C@@H]1CC(=C)[C@H]2C(=C(CC2)C)CC1(C)C
• InChI: InChI=1S/C17H26O2/c1-6-16(18)19-15-9-12(3)13-8-7-11(2)14(13)10-17(15,4)5/h13,15H,3,6-10H2,1-2,4-5H3/t13-,15+/m0/s1
• InChIKey: ZTVLMYQGDKIJBJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl propanoate
• IUPAC传统名: (3aS,6R)-1,7,7-trimethyl-4-methylidene-2,3,3a,5,6,8-hexahydroazulen-6-yl propanoate

登记号

• PubChem SID: 164238831
• PubChem CID: 784979

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9419332
• LogD (pH = 7.4): 3.9419332
• Log P: 3.9419332
• 摩尔折射率: 77.8787 cm^3
• 极化性: 30.87284 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds