(1S,6S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane

• ChemBase编号: 184325
• 分子式: C16H26O
• 平均质量: 234.37704
• 单一同位素质量: 234.19836545
• SMILES: C12C(C1C[C@H]1C(=C)[C@@H]2C(OC1)CC(C)C)(C)C
• Canonical SMILES: CC(CC1OC[C@@H]2C(=C)[C@H]1C1C(C1(C)C)C2)C
• InChI: InChI=1S/C16H26O/c1-9(2)6-13-14-10(3)11(8-17-13)7-12-15(14)16(12,4)5/h9,11-15H,3,6-8H2,1-2,4-5H3
• InChIKey: RDIORAKXEXLFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.0^2,^4]decane
• IUPAC传统名: (1S,6S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.0^2,^4]decane

登记号

• PubChem SID: 164240235
• PubChem CID: 16395942

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5485723
• LogD (pH = 7.4): 3.5485723
• Log P: 3.5485723
• 摩尔折射率: 71.0327 cm^3
• 极化性: 28.484354 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 2
• 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