(1R,3R,5S,7R)-4,4,7-trimethyl-8-oxa-11-thiatricyclo[5.4.0.03,5]undecan-9-one

• ChemBase编号: 186161
• 分子式: C12H18O2S
• 平均质量: 226.33512
• 单一同位素质量: 226.10275082
• SMILES: [C@H]12[C@H](C1(C)C)C[C@@H]1[C@@](C2)(OC(=O)CS1)C
• Canonical SMILES: O=C1CS[C@H]2[C@@](O1)(C)C[C@H]1[C@@H](C2)C1(C)C
• InChI: InChI=1S/C12H18O2S/c1-11(2)7-4-9-12(3,5-8(7)11)14-10(13)6-15-9/h7-9H,4-6H2,1-3H3/t7-,8+,9-,12-/m1/s1
• InChIKey: YOBUCQAMBRSDSP-JXVAYASWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S,7R)-4,4,7-trimethyl-8-oxa-11-thiatricyclo[5.4.0.0^3,^5]undecan-9-one
• IUPAC传统名: (1R,3R,5S,7R)-4,4,7-trimethyl-8-oxa-11-thiatricyclo[5.4.0.0^3,^5]undecan-9-one

登记号

• PubChem SID: 164242071
• PubChem CID: 929282

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.026944
• LogD (pH = 7.4): 2.026944
• Log P: 2.026944
• 摩尔折射率: 60.5387 cm^3
• 极化性: 24.48065 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds