ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-14-carboxylate

• ChemBase编号: 189079
• 分子式: C19H18F4O7S
• 平均质量: 466.4006328
• 单一同位素质量: 466.0709368
• SMILES: C12(SC(C(c3c(O2)c(c2c(c3OC)cco2)OC)(C1)O)C(=O)OCC)C(C(F)F)(F)F
• Canonical SMILES: CCOC(=O)C1SC2(CC1(O)c1c(O2)c(OC)c2c(c1OC)cco2)C(C(F)F)(F)F
• InChI: InChI=1S/C19H18F4O7S/c1-4-28-15(24)14-17(25)7-18(31-14,19(22,23)16(20)21)30-12-9(17)10(26-2)8-5-6-29-11(8)13(12)27-3/h5-6,14,16,25H,4,7H2,1-3H3
• InChIKey: HSTSJRSSHFKGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0^2,^1^0.0^4,^8]pentadeca-2(10),3,5,8-tetraene-14-carboxylate
• IUPAC传统名: ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0^2,^1^0.0^4,^8]pentadeca-2(10),3,5,8-tetraene-14-carboxylate

登记号

• PubChem SID: 164244989
• PubChem CID: 2919307

理论计算性质

• Acid pKa: 12.5693655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1519866
• LogD (pH = 7.4): 3.1519835
• Log P: 3.1519866
• 摩尔折射率: 97.8173 cm^3
• 极化性: 39.32307 Å^3
• 极化表面积: 87.36 Å^2
• 可自由旋转的化学键: 7
• 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