4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane-3,3-dione

• ChemBase编号: 121820
• 分子式: C13H20O3S
• 平均质量: 256.3611
• 单一同位素质量: 256.1133155
• SMILES: S1(=O)(=O)OC23C(C1C)CC1CC(C3)CC(C2)C1
• Canonical SMILES: CC1C2CC3CC4CC2(OS1(=O)=O)CC(C3)C4
• InChI: InChI=1S/C13H20O3S/c1-8-12-5-9-2-10-4-11(3-9)7-13(12,6-10)16-17(8,14)15/h8-12H,2-7H2,1H3
• InChIKey: XRDLIOJNINEUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxa-3λ^6-thiatetracyclo[7.3.1.1^7,^1^1.0^1,^5]tetradecane-3,3-dione
• IUPAC传统名: 4-methyl-2-oxa-3λ^6-thiatetracyclo[7.3.1.1^7,^1^1.0^1,^5]tetradecane-3,3-dione
• 别名: (5r,7R,9S,10ar)-3-methyloctahydro-3H-5,9:7,10a-dimethanocyclonona[d][1,2]oxathiole 2,2-dioxide

登记号

• PubChem SID: 162216173
• PubChem CID: 3715574

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1629436
• LogD (pH = 7.4): 2.1629436
• Log P: 2.1629436
• 摩尔折射率: 63.9382 cm^3
• 极化性: 26.653477 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true